2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid

C15H11N3O6 — CID 3901813

IUPAC2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H11N3O6/c19-13(16-9-4-3-5-10(8-9)18(23)24)14(20)17-12-7-2-1-6-11(12)15(21)22/h1-8H,(H,16,19)(H,17,20)(H,21,22)
InChIKeyLEWPBEXBVKHWQM-UHFFFAOYSA-N
MW329.27 g/mol
LogP1.87
Rot. Bonds4

About 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid

2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid (PubChem CID 3901813) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid
PubChem CID3901813
Molecular FormulaC15H11N3O6
Molecular Weight329.27 g/mol
Exact Mass329.06
IUPAC Name2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H11N3O6/c19-13(16-9-4-3-5-10(8-9)18(23)24)14(20)17-12-7-2-1-6-11(12)15(21)22/h1-8H,(H,16,19)(H,17,20)(H,21,22)
InChIKeyLEWPBEXBVKHWQM-UHFFFAOYSA-N
XLogP1.87
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

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N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
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2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
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N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201
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N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid (CID 3901813) is 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid is O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid?
The InChIKey is LEWPBEXBVKHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6/c19-13(16-9-4-3-5-10(8-9)18(23)24)14(20)17-12-7-2-1-6-11(12)15(21)22/h1-8H,(H,16,19)(H,17,20)(H,21,22).
What are the key properties of 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid?
2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid has a molecular weight of 329.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid is sourced from PubChem (CID 3901813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).