3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one

C9H13NO — CID 54012177

IUPAC3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one
SMILESO=C1CCCC2=NCCCC12
InChIInChI=1S/C9H13NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h7H,1-6H2
InChIKeyKTCRJVRXFOGHTR-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.59
Rot. Bonds

About 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one

3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one (PubChem CID 54012177) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one.

Molecular Properties

Compound Name3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one
PubChem CID54012177
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one
SMILESO=C1CCCC2=NCCCC12
InChIInChI=1S/C9H13NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h7H,1-6H2
InChIKeyKTCRJVRXFOGHTR-UHFFFAOYSA-N
XLogP1.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one with MolForge

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Related Compounds

2-(Azacyclotridec-1-EN-2-YL)-1-cyclohexanone
CID 4096510
Azabicyclo[4,3,0]nonen-8-one
CID 129696945
N-(2-Acetylcyclohexylidene)cyclohexylamine
CID 539371
2-Acetyl-3-methyl-3,4,5,6-tetrahydropyridine
CID 566018
7,7-Dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one
CID 54017108
Bis(6-propyl-2,3,4,5-tetrahydropyridin-5-yl)methanone
CID 54498059
2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
CID 91456149
1-ethyl-4a,5,6,7,8,8a-hexahydro-3H-isoquinolin-4-one
CID 117661646
2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
CID 123481761
3-Ethylimino-2-methylcyclohexan-1-one
CID 123557882
1-(4,5-Dimethyl-2,3,4,5,6,7,8,9-octahydroazecin-10-yl)propan-2-one
CID 123726120
3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 123792758

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one?
The IUPAC name of 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one (CID 54012177) is 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one.
What is the SMILES notation for 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one?
The canonical SMILES for 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one is O=C1CCCC2=NCCCC12.
What is the InChIKey of 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one?
The InChIKey is KTCRJVRXFOGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h7H,1-6H2.
What are the key properties of 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one?
3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one has a molecular weight of 151.21 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one is sourced from PubChem (CID 54012177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).