1-benzyl-2,4-dioxoquinoline-3-carbonitrile

C17H12N2O2 — CID 23154036

IUPAC1-benzyl-2,4-dioxoquinoline-3-carbonitrile
SMILESN#CC1C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H12N2O2/c18-10-14-16(20)13-8-4-5-9-15(13)19(17(14)21)11-12-6-2-1-3-7-12/h1-9,14H,11H2
InChIKeyACYWGCAUMGZCNF-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.56
Rot. Bonds2

About 1-benzyl-2,4-dioxoquinoline-3-carbonitrile

1-benzyl-2,4-dioxoquinoline-3-carbonitrile (PubChem CID 23154036) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-benzyl-2,4-dioxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2,4-dioxoquinoline-3-carbonitrile
PubChem CID23154036
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name1-benzyl-2,4-dioxoquinoline-3-carbonitrile
SMILESN#CC1C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H12N2O2/c18-10-14-16(20)13-8-4-5-9-15(13)19(17(14)21)11-12-6-2-1-3-7-12/h1-9,14H,11H2
InChIKeyACYWGCAUMGZCNF-UHFFFAOYSA-N
XLogP2.56
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.56
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-benzylquinoline-2,4-dione
CID 172882979
1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 102589138
7-amino-1-benzyl-3-methylquinoline-2,4-dione
CID 83516927
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
1-benzyl-3-butyl-3H-indol-2-one
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1-benzyl-3-methoxy-3H-indol-2-one
CID 134908410
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
CID 102387405
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile
CID 122220810
3-benzyl-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carbonitrile
CID 71651287
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(3S)-1-benzyl-3-methyl-3,4-dihydroquinolin-2-one
CID 71351349

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-dioxoquinoline-3-carbonitrile?
The IUPAC name of 1-benzyl-2,4-dioxoquinoline-3-carbonitrile (CID 23154036) is 1-benzyl-2,4-dioxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-benzyl-2,4-dioxoquinoline-3-carbonitrile?
The canonical SMILES for 1-benzyl-2,4-dioxoquinoline-3-carbonitrile is N#CC1C(=O)c2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-2,4-dioxoquinoline-3-carbonitrile?
The InChIKey is ACYWGCAUMGZCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c18-10-14-16(20)13-8-4-5-9-15(13)19(17(14)21)11-12-6-2-1-3-7-12/h1-9,14H,11H2.
What are the key properties of 1-benzyl-2,4-dioxoquinoline-3-carbonitrile?
1-benzyl-2,4-dioxoquinoline-3-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dioxoquinoline-3-carbonitrile is sourced from PubChem (CID 23154036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).