2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one

C9H13NO — CID 56980167

IUPAC2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one
SMILESO=C1CC=CC2CCCNC12
InChIInChI=1S/C9H13NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,7,9-10H,2,4-6H2
InChIKeyRHTMWMFITYVOFD-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.88
Rot. Bonds

About 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one

2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one (PubChem CID 56980167) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one.

Molecular Properties

Compound Name2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one
PubChem CID56980167
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one
SMILESO=C1CC=CC2CCCNC12
InChIInChI=1S/C9H13NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,7,9-10H,2,4-6H2
InChIKeyRHTMWMFITYVOFD-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-Oxohexahydroquinoline
CID 67278758
Hexahydroisoquinolin-6-one
CID 91183528
1-(1,2,3,4,4a,5-Hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone
CID 67104330
1-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 21785051
2,4a,8a,9a,10,10a-hexahydro-1H-acridin-9-one
CID 19707352
3,4,6,6a,10a,10b-hexahydro-1H-benzo[f]quinolin-2-one
CID 19707371
2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one
CID 22154187
1,3,4,7,8,8a-Hexahydro-3-methyl-6(2H)-isoquinolinone
CID 22161705
2-Methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one
CID 22620152
2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one
CID 53437856
2,4,4a,8a-tetrahydro-1H-quinolin-3-one
CID 53739267
(4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one
CID 54456542

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one?
The IUPAC name of 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one (CID 56980167) is 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one.
What is the SMILES notation for 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one?
The canonical SMILES for 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one is O=C1CC=CC2CCCNC12.
What is the InChIKey of 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one?
The InChIKey is RHTMWMFITYVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,7,9-10H,2,4-6H2.
What are the key properties of 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one?
2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one has a molecular weight of 151.21 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one is sourced from PubChem (CID 56980167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).