3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid

C15H11ClN2O5 — CID 28671552

IUPAC3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cccc1C(=O)O
InChIInChI=1S/C15H11ClN2O5/c1-8-10(15(20)21)3-2-4-13(8)17-14(19)11-6-5-9(18(22)23)7-12(11)16/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyQJBKKWRRFDUJHK-UHFFFAOYSA-N
MW334.72 g/mol
LogP3.51
Rot. Bonds4

About 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid

3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid (PubChem CID 28671552) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
PubChem CID28671552
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cccc1C(=O)O
InChIInChI=1S/C15H11ClN2O5/c1-8-10(15(20)21)3-2-4-13(8)17-14(19)11-6-5-9(18(22)23)7-12(11)16/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyQJBKKWRRFDUJHK-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

N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
2-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
CID 5034506
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-N-(2-hydroxy-5-nitrophenyl)-4-nitrobenzamide
CID 17342396
3-chloro-N-(2-hydroxy-4-nitrophenyl)-2-methylbenzamide
CID 107745088
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid (CID 28671552) is 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid is Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cccc1C(=O)O.
What is the InChIKey of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid?
The InChIKey is QJBKKWRRFDUJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c1-8-10(15(20)21)3-2-4-13(8)17-14(19)11-6-5-9(18(22)23)7-12(11)16/h2-7H,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid?
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic 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 3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 28671552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).