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

C16H10N2O9 — CID 177101817

IUPAC5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIInChI=1S/C16H10N2O9/c19-13(7-1-10(16(24)25)6-12(5-7)18(26)27)17-11-3-8(14(20)21)2-9(4-11)15(22)23/h1-6H,(H,17,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyYEPWILKJPJESNA-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.94
Rot. Bonds6

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

5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 177101817) has the molecular formula C16H10N2O9 and a molecular weight of 374.26 g/mol. Its IUPAC name is 5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID177101817
Molecular FormulaC16H10N2O9
Molecular Weight374.26 g/mol
Exact Mass374.04
IUPAC Name5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIInChI=1S/C16H10N2O9/c19-13(7-1-10(16(24)25)6-12(5-7)18(26)27)17-11-3-8(14(20)21)2-9(4-11)15(22)23/h1-6H,(H,17,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyYEPWILKJPJESNA-UHFFFAOYSA-N
XLogP1.94
TPSA184.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

CID 70615376
CID 70615376
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid
CID 70623675
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid (CID 177101817) is 5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is YEPWILKJPJESNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O9/c19-13(7-1-10(16(24)25)6-12(5-7)18(26)27)17-11-3-8(14(20)21)2-9(4-11)15(22)23/h1-6H,(H,17,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 374.26 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 177101817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).