4a,5-dihydro-3H-quinolin-4-one

C9H9NO — CID 67450456

IUPAC4a,5-dihydro-3H-quinolin-4-one
SMILESO=C1CC=NC2=CC=CCC12
InChIInChI=1S/C9H9NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-2,4,6-7H,3,5H2
InChIKeyMZRRPCAQBMHIGE-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.49
Rot. Bonds

About 4a,5-dihydro-3H-quinolin-4-one

4a,5-dihydro-3H-quinolin-4-one (PubChem CID 67450456) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4a,5-dihydro-3H-quinolin-4-one.

Molecular Properties

Compound Name4a,5-dihydro-3H-quinolin-4-one
PubChem CID67450456
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4a,5-dihydro-3H-quinolin-4-one
SMILESO=C1CC=NC2=CC=CCC12
InChIInChI=1S/C9H9NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-2,4,6-7H,3,5H2
InChIKeyMZRRPCAQBMHIGE-UHFFFAOYSA-N
XLogP1.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Quinoline-4,5-dione
CID 22372813
4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid
CID 68627566
3,3a,5,6-Tetrahydroindol-4-one
CID 23161253
4a,6-dihydro-4H-isoquinolin-5-one
CID 56627727
3,4,5a,9a-Tetrahydro-1-benzazepin-5-one
CID 57194600
4a,6a-Dihydro-1,10-phenanthroline-5,6-dione
CID 60132549
4a,5-dihydro-3H-quinolin-4-one;hydrochloride
CID 67450455
4,4a-dihydro-3H-quinolin-5-one
CID 68843701
4a,5-dihydro-3H-quinolin-4-one;hydrobromide
CID 89676133
4a,5-dihydro-3H-quinolin-4-one;dihydrochloride
CID 89676136
4-methyl-1-(3H-pyrrol-5-yl)pentan-2-one
CID 160635778

Frequently Asked Questions

What is the IUPAC name of 4a,5-dihydro-3H-quinolin-4-one?
The IUPAC name of 4a,5-dihydro-3H-quinolin-4-one (CID 67450456) is 4a,5-dihydro-3H-quinolin-4-one.
What is the SMILES notation for 4a,5-dihydro-3H-quinolin-4-one?
The canonical SMILES for 4a,5-dihydro-3H-quinolin-4-one is O=C1CC=NC2=CC=CCC12.
What is the InChIKey of 4a,5-dihydro-3H-quinolin-4-one?
The InChIKey is MZRRPCAQBMHIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-2,4,6-7H,3,5H2.
What are the key properties of 4a,5-dihydro-3H-quinolin-4-one?
4a,5-dihydro-3H-quinolin-4-one has a molecular weight of 147.18 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dihydro-3H-quinolin-4-one is sourced from PubChem (CID 67450456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).