3-acetyl-1-benzylquinoline-2,4-dione

C18H15NO3 — CID 172882979

IUPAC3-acetyl-1-benzylquinoline-2,4-dione
SMILESCC(=O)C1C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H15NO3/c1-12(20)16-17(21)14-9-5-6-10-15(14)19(18(16)22)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3
InChIKeyRKHNVFOFLOHRRG-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.62
Rot. Bonds3

About 3-acetyl-1-benzylquinoline-2,4-dione

3-acetyl-1-benzylquinoline-2,4-dione (PubChem CID 172882979) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-acetyl-1-benzylquinoline-2,4-dione.

Molecular Properties

Compound Name3-acetyl-1-benzylquinoline-2,4-dione
PubChem CID172882979
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name3-acetyl-1-benzylquinoline-2,4-dione
SMILESCC(=O)C1C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H15NO3/c1-12(20)16-17(21)14-9-5-6-10-15(14)19(18(16)22)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3
InChIKeyRKHNVFOFLOHRRG-UHFFFAOYSA-N
XLogP2.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-butylquinoline-2,4-dione
CID 172882981
1-benzyl-2,4-dioxoquinoline-3-carbonitrile
CID 23154036
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate
CID 7020698
(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid
CID 835051
5-acetyl-1-benzyl-3-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 174427636
N-[(3S)-1-benzyl-2-oxo-3H-indol-3-yl]acetamide
CID 720059
1-benzyl-3-(2-oxobutyl)-3H-indol-2-one
CID 53381662
(3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid
CID 10719865
1-(10-benzylacridin-9-ylidene)ethanethiol
CID 88935762
2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione
CID 102286924
1-benzyl-3-butyl-3H-indol-2-one
CID 134908411

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-benzylquinoline-2,4-dione?
The IUPAC name of 3-acetyl-1-benzylquinoline-2,4-dione (CID 172882979) is 3-acetyl-1-benzylquinoline-2,4-dione.
What is the SMILES notation for 3-acetyl-1-benzylquinoline-2,4-dione?
The canonical SMILES for 3-acetyl-1-benzylquinoline-2,4-dione is CC(=O)C1C(=O)c2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-acetyl-1-benzylquinoline-2,4-dione?
The InChIKey is RKHNVFOFLOHRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12(20)16-17(21)14-9-5-6-10-15(14)19(18(16)22)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3.
What are the key properties of 3-acetyl-1-benzylquinoline-2,4-dione?
3-acetyl-1-benzylquinoline-2,4-dione has a molecular weight of 293.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-benzylquinoline-2,4-dione is sourced from PubChem (CID 172882979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).