2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one

C9H13NO — CID 53437856

IUPAC2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one
SMILESO=C1CCNC2=CCCCC12
InChIInChI=1S/C9H13NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h4,7,10H,1-3,5-6H2
InChIKeyNEFCVNWRWHEXEK-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.23
Rot. Bonds

About 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one

2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one (PubChem CID 53437856) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one
PubChem CID53437856
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one
SMILESO=C1CCNC2=CCCCC12
InChIInChI=1S/C9H13NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h4,7,10H,1-3,5-6H2
InChIKeyNEFCVNWRWHEXEK-UHFFFAOYSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Oxo-hexahydroquinoline
CID 67278757
Tetrahydro-4-quinolone
CID 66867494
5-Oxohexahydroquinoline
CID 67278758
Hexahydroisoquinolin-6-one
CID 91183528
2,3,4,4a,5,6-Hexahydroquinolin-7(1H)-one
CID 12377964
Octahydropyrido[2,3-g]quinoline-4,9-dione
CID 129784961
3-Methyltetrahydro-4-quinolone
CID 129795595
7,7-Dimethyl-5-oxotetrahydroquinoline
CID 129871448
3,6,7-Trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione
CID 135037728
1,2,3,4,4a,5-Hexahydrocyclopenta[b]pyridin-6-one
CID 164669321
2-methyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
CID 13283163
3,4,6,6a,10a,10b-hexahydro-1H-benzo[f]quinolin-2-one
CID 19707371

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one?
The IUPAC name of 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one (CID 53437856) is 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one.
What is the SMILES notation for 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one?
The canonical SMILES for 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one is O=C1CCNC2=CCCCC12.
What is the InChIKey of 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one?
The InChIKey is NEFCVNWRWHEXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h4,7,10H,1-3,5-6H2.
What are the key properties of 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one?
2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one has a molecular weight of 151.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one is sourced from PubChem (CID 53437856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).