4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid

C14H8N4O9 — CID 151925186

IUPAC4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H8N4O9/c19-13(15-8-3-1-7(2-4-8)14(20)21)12-10(17(24)25)5-9(16(22)23)6-11(12)18(26)27/h1-6H,(H,15,19)(H,20,21)
InChIKeySXPJFBJVVQFHMV-UHFFFAOYSA-N
MW376.24 g/mol
LogP2.36
Rot. Bonds6

About 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid

4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid (PubChem CID 151925186) has the molecular formula C14H8N4O9 and a molecular weight of 376.24 g/mol. Its IUPAC name is 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
PubChem CID151925186
Molecular FormulaC14H8N4O9
Molecular Weight376.24 g/mol
Exact Mass376.03
IUPAC Name4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H8N4O9/c19-13(15-8-3-1-7(2-4-8)14(20)21)12-10(17(24)25)5-9(16(22)23)6-11(12)18(26)27/h1-6H,(H,15,19)(H,20,21)
InChIKeySXPJFBJVVQFHMV-UHFFFAOYSA-N
XLogP2.36
TPSA195.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-trinitrobenzoic acid
CID 8518
azane;2,4,6-trinitrobenzoic acid
CID 173315139
2,4-dinitro-6-phenoxy-N-phenylbenzamide
CID 10714726
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
CID 70615376
CID 70615376
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
CID 139144886
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid?
The IUPAC name of 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid (CID 151925186) is 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid?
The InChIKey is SXPJFBJVVQFHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O9/c19-13(15-8-3-1-7(2-4-8)14(20)21)12-10(17(24)25)5-9(16(22)23)6-11(12)18(26)27/h1-6H,(H,15,19)(H,20,21).
What are the key properties of 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid?
4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid has a molecular weight of 376.24 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid is sourced from PubChem (CID 151925186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).