Summary

IMPPAT Phytochemical identifier: IMPHY017702

Phytochemical name: Bicyclo[3.1.1]hept-3-en-2-one

Synonymous chemical names:
bicyclo [3.1.1] hept-3-en-2-one, bicyclo[3,1,1]hept-3-en-2-one

External chemical identifiers:
CID:71360359, SureChEMBL:SCHEMBL16779810

---

Chemical structure information

SMILES:
O=C1C=CC2CC1C2

InChI:
InChI=1S/C7H8O/c8-7-2-1-5-3-6(7)4-5/h1-2,5-6H,3-4H2

InChIKey:
XHBHHEUCDDSMHQ-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCC6C4

Functional groups:
CC=CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC1C2

Scaffold Graph/Node level:
OC1CCC2CC1C2

Scaffold Graph level:
CC1CCC2CC1C2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 1.286

---

Chemical structure download