5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid

C15H9ClN2O7 — CID 45428362

IUPAC5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(C(=O)O)c1
InChIInChI=1S/C15H9ClN2O7/c16-12-2-1-10(18(24)25)6-11(12)13(19)17-9-4-7(14(20)21)3-8(5-9)15(22)23/h1-6H,(H,17,19)(H,20,21)(H,22,23)
InChIKeyTUBAQRYVXRORMQ-UHFFFAOYSA-N
MW364.70 g/mol
LogP2.90
Rot. Bonds5

About 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid

5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 45428362) has the molecular formula C15H9ClN2O7 and a molecular weight of 364.70 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID45428362
Molecular FormulaC15H9ClN2O7
Molecular Weight364.70 g/mol
Exact Mass364.01
IUPAC Name5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(C(=O)O)c1
InChIInChI=1S/C15H9ClN2O7/c16-12-2-1-10(18(24)25)6-11(12)13(19)17-9-4-7(14(20)21)3-8(5-9)15(22)23/h1-6H,(H,17,19)(H,20,21)(H,22,23)
InChIKeyTUBAQRYVXRORMQ-UHFFFAOYSA-N
XLogP2.90
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.70
LogP ≤ 52.90
H-Bond Donors ≤ 53
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-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
CID 5121715
2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
CID 126380677
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
CID 70615376
CID 70615376
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
CID 161054765
CID 161054765
N-(5-bromo-2-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 62908559
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid (CID 45428362) is 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc(C(=O)O)c1.
What is the InChIKey of 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is TUBAQRYVXRORMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O7/c16-12-2-1-10(18(24)25)6-11(12)13(19)17-9-4-7(14(20)21)3-8(5-9)15(22)23/h1-6H,(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 364.70 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 45428362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).