2-nitro-4-(3-nitrophenyl)benzoic acid

C13H8N2O6 — CID 53226350

IUPAC2-nitro-4-(3-nitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O6/c16-13(17)11-5-4-9(7-12(11)15(20)21)8-2-1-3-10(6-8)14(18)19/h1-7H,(H,16,17)
InChIKeyBFFUUEIQGYNFMB-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.87
Rot. Bonds4

About 2-nitro-4-(3-nitrophenyl)benzoic acid

2-nitro-4-(3-nitrophenyl)benzoic acid (PubChem CID 53226350) has the molecular formula C13H8N2O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-nitro-4-(3-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-4-(3-nitrophenyl)benzoic acid
PubChem CID53226350
Molecular FormulaC13H8N2O6
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Name2-nitro-4-(3-nitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O6/c16-13(17)11-5-4-9(7-12(11)15(20)21)8-2-1-3-10(6-8)14(18)19/h1-7H,(H,16,17)
InChIKeyBFFUUEIQGYNFMB-UHFFFAOYSA-N
XLogP2.87
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
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'}

Analyze 2-nitro-4-(3-nitrophenyl)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

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
CID 53229016
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
4-carboxy-3-nitrophenolate
CID 54708016
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(3-nitrophenyl)benzoic acid?
The IUPAC name of 2-nitro-4-(3-nitrophenyl)benzoic acid (CID 53226350) is 2-nitro-4-(3-nitrophenyl)benzoic acid.
What is the SMILES notation for 2-nitro-4-(3-nitrophenyl)benzoic acid?
The canonical SMILES for 2-nitro-4-(3-nitrophenyl)benzoic acid is O=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(3-nitrophenyl)benzoic acid?
The InChIKey is BFFUUEIQGYNFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6/c16-13(17)11-5-4-9(7-12(11)15(20)21)8-2-1-3-10(6-8)14(18)19/h1-7H,(H,16,17).
What are the key properties of 2-nitro-4-(3-nitrophenyl)benzoic acid?
2-nitro-4-(3-nitrophenyl)benzoic acid has a molecular weight of 288.22 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(3-nitrophenyl)benzoic acid is sourced from PubChem (CID 53226350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).