3,4a,5,8-tetrahydro-2H-quinolin-4-one

C9H11NO — CID 91217683

IUPAC3,4a,5,8-tetrahydro-2H-quinolin-4-one
SMILESO=C1CCN=C2CC=CCC12
InChIInChI=1S/C9H11NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-2,7H,3-6H2
InChIKeyBEDDZOVTDMLYKE-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.37
Rot. Bonds

About 3,4a,5,8-tetrahydro-2H-quinolin-4-one

3,4a,5,8-tetrahydro-2H-quinolin-4-one (PubChem CID 91217683) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3,4a,5,8-tetrahydro-2H-quinolin-4-one.

Molecular Properties

Compound Name3,4a,5,8-tetrahydro-2H-quinolin-4-one
PubChem CID91217683
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3,4a,5,8-tetrahydro-2H-quinolin-4-one
SMILESO=C1CCN=C2CC=CCC12
InChIInChI=1S/C9H11NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-2,7H,3-6H2
InChIKeyBEDDZOVTDMLYKE-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4a,8a-dihydro-3H-quinolin-4-one
CID 145924399
Cyclohex-3-en-1-yl(2,3,4,5-tetrahydropyridin-6-yl)methanone
CID 68199893
4a,6-dihydro-4H-quinazolin-5-one
CID 69405861
4a,5-dihydro-2H-quinolin-8-one
CID 91275193
1-(4-Methyliminocyclohex-2-en-1-yl)ethanone
CID 91552461
3,4a,5,6-tetrahydro-2H-quinolin-4-one
CID 123775196
4a,6,7,8-tetrahydro-2H-quinolin-5-one
CID 123972882
2,4a-Dihydroquinoline-3,4-dione
CID 140576030
2,4a-Dihydroquinoline-3,4-dione;hydrochloride
CID 143400699

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,8-tetrahydro-2H-quinolin-4-one?
The IUPAC name of 3,4a,5,8-tetrahydro-2H-quinolin-4-one (CID 91217683) is 3,4a,5,8-tetrahydro-2H-quinolin-4-one.
What is the SMILES notation for 3,4a,5,8-tetrahydro-2H-quinolin-4-one?
The canonical SMILES for 3,4a,5,8-tetrahydro-2H-quinolin-4-one is O=C1CCN=C2CC=CCC12.
What is the InChIKey of 3,4a,5,8-tetrahydro-2H-quinolin-4-one?
The InChIKey is BEDDZOVTDMLYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-2,7H,3-6H2.
What are the key properties of 3,4a,5,8-tetrahydro-2H-quinolin-4-one?
3,4a,5,8-tetrahydro-2H-quinolin-4-one has a molecular weight of 149.19 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,8-tetrahydro-2H-quinolin-4-one is sourced from PubChem (CID 91217683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).