(4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one

C9H13NO — CID 54456542

IUPAC(4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one
SMILESO=C1CC[C@@H]2NCC=C[C@H]2C1
InChIInChI=1S/C9H13NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-2,7,9-10H,3-6H2/t7-,9-/m0/s1
InChIKeyWYOQYVOZNORUFN-CBAPKCEASA-N
MW151.21 g/mol
LogP0.88
Rot. Bonds

About (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one

(4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one (PubChem CID 54456542) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one.

Molecular Properties

Compound Name(4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one
PubChem CID54456542
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one
SMILESO=C1CC[C@@H]2NCC=C[C@H]2C1
InChIInChI=1S/C9H13NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-2,7,9-10H,3-6H2/t7-,9-/m0/s1
InChIKeyWYOQYVOZNORUFN-CBAPKCEASA-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'}

Analyze (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one with MolForge

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Related Compounds

2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one
CID 22154187
2,4,4a,8a-tetrahydro-1H-quinolin-3-one
CID 53739267
2,3,4,4a,7,8a-hexahydro-1H-quinolin-8-one
CID 56980167
2,3,4,4a,6,8a-hexahydro-1H-quinolin-5-one
CID 67278756
3,4,4a,9a,10,10a-hexahydro-2H-acridin-1-one
CID 68149918
1,2,3,3a,4,6a,9a,9b-Octahydrobenzo[de]quinolin-7-one
CID 70409407
1-[4-(Methylamino)cyclopent-2-en-1-yl]ethanone
CID 89207660
2,3,4a,9a,10,10a-hexahydro-1H-acridin-4-one
CID 91272818
1-[4-(Methylamino)cyclopent-2-en-1-yl]propan-1-one
CID 130336802
1-[6-(Methylamino)cyclohex-2-en-1-yl]ethanone
CID 142003192
(4aS,8aR)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one
CID 145776072
3,4,4a,5,10,10a-hexahydro-1H-acridin-2-one
CID 151716763

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one?
The IUPAC name of (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one (CID 54456542) is (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one.
What is the SMILES notation for (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one?
The canonical SMILES for (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one is O=C1CC[C@@H]2NCC=C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one?
The InChIKey is WYOQYVOZNORUFN-CBAPKCEASA-N. The full InChI is InChI=1S/C9H13NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-2,7,9-10H,3-6H2/t7-,9-/m0/s1.
What are the key properties of (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one?
(4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-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 (4aR,8aS)-2,4a,5,7,8,8a-hexahydro-1H-quinolin-6-one is sourced from PubChem (CID 54456542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).