5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride

C16H11ClN2O2 — CID 22667774

IUPAC5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride
SMILESCc1ccc(NC(=O)c2ccc(C#N)cc2)cc1C(=O)Cl
InChIInChI=1S/C16H11ClN2O2/c1-10-2-7-13(8-14(10)15(17)20)19-16(21)12-5-3-11(9-18)4-6-12/h2-8H,1H3,(H,19,21)
InChIKeyVOVUYKZXHPTEHD-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.50
Rot. Bonds3

About 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride

5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride (PubChem CID 22667774) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride.

Molecular Properties

Compound Name5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride
PubChem CID22667774
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride
SMILESCc1ccc(NC(=O)c2ccc(C#N)cc2)cc1C(=O)Cl
InChIInChI=1S/C16H11ClN2O2/c1-10-2-7-13(8-14(10)15(17)20)19-16(21)12-5-3-11(9-18)4-6-12/h2-8H,1H3,(H,19,21)
InChIKeyVOVUYKZXHPTEHD-UHFFFAOYSA-N
XLogP3.50
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
N-(4-cyanophenyl)-3-iodo-4-methylbenzamide
CID 3409554
N-(4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 24694502
4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide
CID 91482940
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
1-N-(4-cyanophenyl)-4-N-(2,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049608
[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate
CID 22291103
N-(4-cyanophenyl)-2-methyl-5-sulfanylbenzamide
CID 107021185
5-amino-N-(4-cyanophenyl)-2-methylbenzamide
CID 61291527
3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide
CID 22291059
4-cyano-N-[3-methyl-4-(trifluoromethylsulfonylamino)phenyl]benzamide
CID 155551960

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride?
The IUPAC name of 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride (CID 22667774) is 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride.
What is the SMILES notation for 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride?
The canonical SMILES for 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride is Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1C(=O)Cl.
What is the InChIKey of 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride?
The InChIKey is VOVUYKZXHPTEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c1-10-2-7-13(8-14(10)15(17)20)19-16(21)12-5-3-11(9-18)4-6-12/h2-8H,1H3,(H,19,21).
What are the key properties of 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride?
5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride has a molecular weight of 298.73 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride is sourced from PubChem (CID 22667774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).