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

C14H9ClN2O6 — CID 108744258

IUPAC4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C14H9ClN2O6/c15-8-2-3-9(11(6-8)17(22)23)13(19)16-10-4-1-7(14(20)21)5-12(10)18/h1-6,18H,(H,16,19)(H,20,21)
InChIKeyXAGSVCYYCKQOSY-UHFFFAOYSA-N
MW336.69 g/mol
LogP2.90
Rot. Bonds4

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

4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid (PubChem CID 108744258) has the molecular formula C14H9ClN2O6 and a molecular weight of 336.69 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
PubChem CID108744258
Molecular FormulaC14H9ClN2O6
Molecular Weight336.69 g/mol
Exact Mass336.01
IUPAC Name4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C14H9ClN2O6/c15-8-2-3-9(11(6-8)17(22)23)13(19)16-10-4-1-7(14(20)21)5-12(10)18/h1-6,18H,(H,16,19)(H,20,21)
InChIKeyXAGSVCYYCKQOSY-UHFFFAOYSA-N
XLogP2.90
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide
CID 3863304
4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
CID 108744160
4-chloro-N-(2-fluoro-4-hydroxyphenyl)-2-nitrobenzamide
CID 64786289
3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179
4-[(5-chloro-2-methoxybenzoyl)amino]-3-hydroxybenzoic acid
CID 108766491
4-chloro-2-[(2-nitrobenzoyl)amino]benzoic acid
CID 45436116
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
4-chloro-N-(5-chloro-2-phenoxyphenyl)-2-nitrobenzamide
CID 24676480
N-(5-chloro-2-fluorophenyl)-3-hydroxy-4-nitrobenzamide
CID 102741114
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
CID 107636167
4-[(3,5-dichlorobenzoyl)amino]-3-hydroxybenzoic acid;ethane
CID 153343129
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid (CID 108744258) is 4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid is O=C(O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(O)c1.
What is the InChIKey of 4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid?
The InChIKey is XAGSVCYYCKQOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O6/c15-8-2-3-9(11(6-8)17(22)23)13(19)16-10-4-1-7(14(20)21)5-12(10)18/h1-6,18H,(H,16,19)(H,20,21).
What are the key properties of 4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid?
4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid has a molecular weight of 336.69 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 108744258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).