5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid

C15H11ClN2O5 — CID 45433922

IUPAC5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN2O5/c1-8-2-3-9(6-13(8)18(22)23)14(19)17-12-5-4-10(16)7-11(12)15(20)21/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyDQANJJWJMKRTSI-UHFFFAOYSA-N
MW334.72 g/mol
LogP3.51
Rot. Bonds4

About 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid

5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid (PubChem CID 45433922) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
PubChem CID45433922
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN2O5/c1-8-2-3-9(6-13(8)18(22)23)14(19)17-12-5-4-10(16)7-11(12)15(20)21/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyDQANJJWJMKRTSI-UHFFFAOYSA-N
XLogP3.51
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,4-dichloro-5-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
CID 28671342
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
N-(2-chloro-4-nitrophenyl)-4-methyl-3-nitrobenzamide
CID 5099855
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
4-amino-N-(5-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7551668
N-(2-chloro-4-fluorophenyl)-4-methyl-3-nitrobenzamide
CID 26363954
N-(2-benzoylphenyl)-4-methyl-3-nitrobenzamide
CID 99997717
2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid
CID 45345771
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174941
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid (CID 45433922) is 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid?
The InChIKey is DQANJJWJMKRTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c1-8-2-3-9(6-13(8)18(22)23)14(19)17-12-5-4-10(16)7-11(12)15(20)21/h2-7H,1H3,(H,17,19)(H,20,21).
What are the key properties of 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid?
5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid has a molecular weight of 334.72 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid is sourced from PubChem (CID 45433922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).