2,4-dinitrobenzoic acid

C7H4N2O6 — CID 11880

IUPAC2,4-dinitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)
InChIKeyZIIGSRYPZWDGBT-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.20
Rot. Bonds3

About 2,4-dinitrobenzoic acid

2,4-dinitrobenzoic acid (PubChem CID 11880) has the molecular formula C7H4N2O6 and a molecular weight of 212.12 g/mol. Its IUPAC name is 2,4-dinitrobenzoic acid.

Molecular Properties

Compound Name2,4-dinitrobenzoic acid
PubChem CID11880
Molecular FormulaC7H4N2O6
Molecular Weight212.12 g/mol
Exact Mass212.01
IUPAC Name2,4-dinitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)
InChIKeyZIIGSRYPZWDGBT-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'}

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Related Compounds

4-Nitrobenzoic Acid
CID 6108
2,4,6-Trinitrobenzoic acid
CID 8518
4-Nitroanthranilic acid
CID 12076
2-Nitrobenzoic acid
CID 11087
3,5-Dinitrobenzoic acid
CID 7433
3,4-Dinitrobenzoic acid
CID 10709
3-Methyl-4-nitrobenzoic acid
CID 18370
2-Amino-5-nitrobenzoic acid
CID 12032
3-Methyl-2-nitrobenzoic acid
CID 21575
5-Amino-2-nitrobenzoic acid
CID 83298
6-Methyl-2-nitrobenzoic acid
CID 16097
5-Methyl-2-nitrobenzoic acid
CID 18371

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitrobenzoic acid?
The IUPAC name of 2,4-dinitrobenzoic acid (CID 11880) is 2,4-dinitrobenzoic acid.
What is the SMILES notation for 2,4-dinitrobenzoic acid?
The canonical SMILES for 2,4-dinitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitrobenzoic acid?
The InChIKey is ZIIGSRYPZWDGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11).
What are the key properties of 2,4-dinitrobenzoic acid?
2,4-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 2,4-dinitrobenzoic acid is sourced from PubChem (CID 11880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).