3,4-dinitrobenzoic acid

C7H4N2O6 — CID 10709

IUPAC3,4-dinitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)
InChIKeyOMVRRHJJQILIJX-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.20
Rot. Bonds3

About 3,4-dinitrobenzoic acid

3,4-dinitrobenzoic acid (PubChem CID 10709) has the molecular formula C7H4N2O6 and a molecular weight of 212.12 g/mol. Its IUPAC name is 3,4-dinitrobenzoic acid.

Molecular Properties

Compound Name3,4-dinitrobenzoic acid
PubChem CID10709
Molecular FormulaC7H4N2O6
Molecular Weight212.12 g/mol
Exact Mass212.01
IUPAC Name3,4-dinitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)
InChIKeyOMVRRHJJQILIJX-UHFFFAOYSA-N
XLogP1.20
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.20
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 3,4-dinitrobenzoic 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-Nitrobenzoic Acid
CID 6108
3-Nitrobenzoic acid
CID 8497
4-Methyl-3-nitrobenzoic acid
CID 7319
3,5-Dinitrobenzoic acid
CID 7433
2-Methyl-3-nitrobenzoic acid
CID 16096
3-Methyl-4-nitrobenzoic acid
CID 18370
N-Ethyl-3-nitro PABA
CID 3729086
5-Nitroisophthalic acid
CID 12069
3,4-Diaminobenzoic acid
CID 69263
1,2-Benzenedicarboxylic acid, 4-nitro-
CID 69121
2,4-Dinitrobenzoic acid
CID 11880
Benzoic acid, 4-amino-3-nitro-
CID 74115

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitrobenzoic acid?
The IUPAC name of 3,4-dinitrobenzoic acid (CID 10709) is 3,4-dinitrobenzoic acid.
What is the SMILES notation for 3,4-dinitrobenzoic acid?
The canonical SMILES for 3,4-dinitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dinitrobenzoic acid?
The InChIKey is OMVRRHJJQILIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11).
What are the key properties of 3,4-dinitrobenzoic acid?
3,4-dinitrobenzoic acid has a molecular weight of 212.12 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrobenzoic acid is sourced from PubChem (CID 10709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).