4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide

C17H11ClN4O — CID 168542960

IUPAC4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
SMILESN#CC(C#N)=CNc1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H11ClN4O/c18-14-6-4-13(5-7-14)17(23)22-16-3-1-2-15(8-16)21-11-12(9-19)10-20/h1-8,11,21H,(H,22,23)
InChIKeyHVIVULUTZCWEBM-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.94
Rot. Bonds4

About 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide

4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide (PubChem CID 168542960) has the molecular formula C17H11ClN4O and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
PubChem CID168542960
Molecular FormulaC17H11ClN4O
Molecular Weight322.76 g/mol
Exact Mass322.06
IUPAC Name4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
SMILESN#CC(C#N)=CNc1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H11ClN4O/c18-14-6-4-13(5-7-14)17(23)22-16-3-1-2-15(8-16)21-11-12(9-19)10-20/h1-8,11,21H,(H,22,23)
InChIKeyHVIVULUTZCWEBM-UHFFFAOYSA-N
XLogP3.94
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543040
4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide
CID 168545506
N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide
CID 168543244
(Z)-3-(3-chloroanilino)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1473185
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974
N-tert-butyl-3-[(4-chlorobenzoyl)amino]benzamide
CID 879535
(Z)-2-(4-chlorophenyl)-3-(3-methylanilino)prop-2-enenitrile
CID 1473184
N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543965
4-chloro-N-[3-(dimethylamino)phenyl]benzamide
CID 2310755
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide (CID 168542960) is 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide is N#CC(C#N)=CNc1cccc(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide?
The InChIKey is HVIVULUTZCWEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O/c18-14-6-4-13(5-7-14)17(23)22-16-3-1-2-15(8-16)21-11-12(9-19)10-20/h1-8,11,21H,(H,22,23).
What are the key properties of 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide?
4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide has a molecular weight of 322.76 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide is sourced from PubChem (CID 168542960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).