methyl 3-[(4-cyanobenzoyl)amino]benzoate

C16H12N2O3 — CID 2676472

IUPACmethyl 3-[(4-cyanobenzoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C16H12N2O3/c1-21-16(20)13-3-2-4-14(9-13)18-15(19)12-7-5-11(10-17)6-8-12/h2-9H,1H3,(H,18,19)
InChIKeyVBQMRXAHFNAFAG-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.60
Rot. Bonds3

About methyl 3-[(4-cyanobenzoyl)amino]benzoate

methyl 3-[(4-cyanobenzoyl)amino]benzoate (PubChem CID 2676472) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 3-[(4-cyanobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanobenzoyl)amino]benzoate
PubChem CID2676472
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Namemethyl 3-[(4-cyanobenzoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C16H12N2O3/c1-21-16(20)13-3-2-4-14(9-13)18-15(19)12-7-5-11(10-17)6-8-12/h2-9H,1H3,(H,18,19)
InChIKeyVBQMRXAHFNAFAG-UHFFFAOYSA-N
XLogP2.60
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245941
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057734
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 2676546
3-[(4-cyanobenzoyl)amino]-N-cyclopropylbenzamide
CID 16567527
methyl 3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 4963798
methyl 3-[(4-prop-2-enoxybenzoyl)amino]benzoate
CID 53285181
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463
methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3810265
methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359511

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanobenzoyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-cyanobenzoyl)amino]benzoate (CID 2676472) is methyl 3-[(4-cyanobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-cyanobenzoyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-cyanobenzoyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of methyl 3-[(4-cyanobenzoyl)amino]benzoate?
The InChIKey is VBQMRXAHFNAFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-21-16(20)13-3-2-4-14(9-13)18-15(19)12-7-5-11(10-17)6-8-12/h2-9H,1H3,(H,18,19).
What are the key properties of methyl 3-[(4-cyanobenzoyl)amino]benzoate?
methyl 3-[(4-cyanobenzoyl)amino]benzoate has a molecular weight of 280.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanobenzoyl)amino]benzoate is sourced from PubChem (CID 2676472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).