IMPPAT Phytochemical information: 
3-Methyl-1-nitrobutane

3-Methyl-1-nitrobutane
Summary

SMILES: CC(CC[N+](=O)[O-])C
InChI: InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3
InChIKey: FEJLPMVSVDSKHJ-UHFFFAOYSA-N
DeepSMILES: CCCC[N+]=O)[O-]))))C
Functional groups: C[N+](=O)[O-]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic 1,3-dipolar compounds
ClassyFire Class: Allyl-type 1,3-dipolar organic compounds
ClassyFire Subclass: Organic nitro compounds
Synonymous chemical names:
1-nitro-3-methylbutane, 3-methyl-1-nitro-butane
External chemical identifiers:
CID:CID_69396; ZINC:ZINC000001845911; FDASRS:2044IXU3WI; SureChEMBL:SCHEMBL265274; MolPort-001-781-904
Chemical structure download


3-Methyl-1-nitrobutane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 117.15
Log P RDKit 1.31
Topological polar surface area (Å2) RDKit 43.14
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 1
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


3-Methyl-1-nitrobutane
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.41


3-Methyl-1-nitrobutane
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.80
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No