(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one

C9H13NO — CID 10749364

IUPAC(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one
SMILESO=C1CC[C@H]2CC=CC[C@@H]2N1
InChIInChI=1S/C9H13NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-2,7-8H,3-6H2,(H,10,11)/t7-,8+/m1/s1
InChIKeyAOZHYGYPDSGYSO-SFYZADRCSA-N
MW151.21 g/mol
LogP1.23
Rot. Bonds

About (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one

(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one (PubChem CID 10749364) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one
PubChem CID10749364
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one
SMILESO=C1CC[C@H]2CC=CC[C@@H]2N1
InChIInChI=1S/C9H13NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-2,7-8H,3-6H2,(H,10,11)/t7-,8+/m1/s1
InChIKeyAOZHYGYPDSGYSO-SFYZADRCSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
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 ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one?
The IUPAC name of (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one (CID 10749364) is (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one.
What is the SMILES notation for (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one?
The canonical SMILES for (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one is O=C1CC[C@H]2CC=CC[C@@H]2N1.
What is the InChIKey of (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one?
The InChIKey is AOZHYGYPDSGYSO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-2,7-8H,3-6H2,(H,10,11)/t7-,8+/m1/s1.
What are the key properties of (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one?
(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-1H-quinolin-2-one is sourced from PubChem (CID 10749364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).