Summary

IMPPAT Phytochemical identifier: IMPHY016761

Phytochemical name: Musk ambrette

Synonymous chemical names:
musk ambrette

External chemical identifiers:
CID:6753, ChEMBL:CHEMBL1373568, ChEBI:82495, ZINC:ZINC000001297642, FDASRS:55V150W8R6, SureChEMBL:SCHEMBL155056, MolPort-000-703-702

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Chemical structure information

SMILES:
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-]

InChI:
InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3

InChIKey:
SUAUILGSCPYJCS-UHFFFAOYSA-N

DeepSMILES:
COcc[N+]=O)[O-]))cC)ccc6CC)C)C))))[N+]=O)[O-]

Functional groups:
cOC, c[N+](=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Toluenes

NP-Likeness score: -0.589

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Chemical structure download