3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid

C21H15N3O6 — CID 1319334

IUPAC3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H15N3O6/c25-19(13-5-4-8-16(12-13)24(29)30)23-18-10-2-1-9-17(18)20(26)22-15-7-3-6-14(11-15)21(27)28/h1-12H,(H,22,26)(H,23,25)(H,27,28)
InChIKeyOSHDMUYBVGDECG-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.80
Rot. Bonds6

About 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid

3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid (PubChem CID 1319334) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid
PubChem CID1319334
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H15N3O6/c25-19(13-5-4-8-16(12-13)24(29)30)23-18-10-2-1-9-17(18)20(26)22-15-7-3-6-14(11-15)21(27)28/h1-12H,(H,22,26)(H,23,25)(H,27,28)
InChIKeyOSHDMUYBVGDECG-UHFFFAOYSA-N
XLogP3.80
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid (CID 1319334) is 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is OSHDMUYBVGDECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c25-19(13-5-4-8-16(12-13)24(29)30)23-18-10-2-1-9-17(18)20(26)22-15-7-3-6-14(11-15)21(27)28/h1-12H,(H,22,26)(H,23,25)(H,27,28).
What are the key properties of 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid?
3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid has a molecular weight of 405.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1319334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).