3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide

C16H12ClN3O2 — CID 108922875

IUPAC3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
SMILESN#CCC(=O)Nc1ccccc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O2/c17-12-5-3-4-11(10-12)16(22)20-14-7-2-1-6-13(14)19-15(21)8-9-18/h1-7,10H,8H2,(H,19,21)(H,20,22)
InChIKeyJLMRBTPVUNCNSX-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.44
Rot. Bonds4

About 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide

3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide (PubChem CID 108922875) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
PubChem CID108922875
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
SMILESN#CCC(=O)Nc1ccccc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O2/c17-12-5-3-4-11(10-12)16(22)20-14-7-2-1-6-13(14)19-15(21)8-9-18/h1-7,10H,8H2,(H,19,21)(H,20,22)
InChIKeyJLMRBTPVUNCNSX-UHFFFAOYSA-N
XLogP3.44
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(2-cyanoacetyl)amino]phenyl]-3-fluorobenzamide
CID 108922965
N-[2-[(2-aminoacetyl)amino]phenyl]-3-chlorobenzamide
CID 39184246
3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923896
N-[2-[(2-cyanoacetyl)amino]-4-methylphenyl]benzamide
CID 168521332
N-(3-chlorophenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 2475447
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
N-[2-[(2-cyanoacetyl)amino]phenyl]-2-fluorobenzamide
CID 108922857
N-[2-[(2-cyanoacetyl)amino]phenyl]-2-methylbenzamide
CID 108922967
3-chloro-N-(2-propan-2-ylphenyl)benzamide
CID 681881
3-chloro-N-(2,4,5-trichlorophenyl)benzamide
CID 854431
N-(2-bromo-5-chlorophenyl)-2-cyanoacetamide
CID 81270486

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide (CID 108922875) is 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide is N#CCC(=O)Nc1ccccc1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide?
The InChIKey is JLMRBTPVUNCNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-12-5-3-4-11(10-12)16(22)20-14-7-2-1-6-13(14)19-15(21)8-9-18/h1-7,10H,8H2,(H,19,21)(H,20,22).
What are the key properties of 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide?
3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide has a molecular weight of 313.74 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide is sourced from PubChem (CID 108922875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).