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

C16H13N2O5- — CID 7365047

IUPAC4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H14N2O5/c1-9-3-4-12(16(20)21)8-13(9)17-15(19)11-5-6-14(18(22)23)10(2)7-11/h3-8H,1-2H3,(H,17,19)(H,20,21)/p-1
InChIKeyPYJMPOMIRXOUQI-UHFFFAOYSA-M
MW313.29 g/mol
LogP1.83
Rot. Bonds4

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

4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate (PubChem CID 7365047) has the molecular formula C16H13N2O5- and a molecular weight of 313.29 g/mol. Its IUPAC name is 4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
PubChem CID7365047
Molecular FormulaC16H13N2O5-
Molecular Weight313.29 g/mol
Exact Mass313.08
IUPAC Name4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H14N2O5/c1-9-3-4-12(16(20)21)8-13(9)17-15(19)11-5-6-14(18(22)23)10(2)7-11/h3-8H,1-2H3,(H,17,19)(H,20,21)/p-1
InChIKeyPYJMPOMIRXOUQI-UHFFFAOYSA-M
XLogP1.83
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
N-(2,5-dimethylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103606052
3-[[3-[(5-carboxylato-2-methylphenyl)carbamoyl]benzoyl]amino]-4-methylbenzoate
CID 6982314
N-[2-(tert-butylcarbamoyl)phenyl]-3-methyl-4-nitrobenzamide
CID 17256604
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 60534600
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 28671312
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-(5-amino-2-fluorophenyl)-3-methyl-4-nitrobenzamide
CID 43600154
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 7483183
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of 4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate (CID 7365047) is 4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for 4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for 4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate is Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
The InChIKey is PYJMPOMIRXOUQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2O5/c1-9-3-4-12(16(20)21)8-13(9)17-15(19)11-5-6-14(18(22)23)10(2)7-11/h3-8H,1-2H3,(H,17,19)(H,20,21)/p-1.
What are the key properties of 4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate has a molecular weight of 313.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 7365047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).