2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile

C18H10N4O — CID 168606423

IUPAC2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H10N4O/c19-10-15(11-20)17(12-21)22-16-8-4-7-14(9-16)18(23)13-5-2-1-3-6-13/h1-9,22H
InChIKeyIWRTVOJJQWAKMA-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.15
Rot. Bonds4

About 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile

2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606423) has the molecular formula C18H10N4O and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606423
Molecular FormulaC18H10N4O
Molecular Weight298.31 g/mol
Exact Mass298.09
IUPAC Name2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C18H10N4O/c19-10-15(11-20)17(12-21)22-16-8-4-7-14(9-16)18(23)13-5-2-1-3-6-13/h1-9,22H
InChIKeyIWRTVOJJQWAKMA-UHFFFAOYSA-N
XLogP3.15
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008
N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606757
[3-(methylamino)phenyl]-phenylmethanone
CID 19894083
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
(E)-4-(3-benzoylanilino)pent-3-en-2-one
CID 5394267
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
N-(3-benzoylphenyl)-2-ethylbutanamide
CID 974891
2-(3-benzoylanilino)propanoic acid;hydrate
CID 23341865
2-cyano-N-[3-(3,4-dimethylbenzoyl)phenyl]acetamide
CID 168520748

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile (CID 168606423) is 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is IWRTVOJJQWAKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O/c19-10-15(11-20)17(12-21)22-16-8-4-7-14(9-16)18(23)13-5-2-1-3-6-13/h1-9,22H.
What are the key properties of 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile?
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).