3,5-dinitrobenzoic acid

C7H4N2O6 — CID 7433

IUPAC3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChIKeyVYWYYJYRVSBHJQ-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.20
Rot. Bonds3

About 3,5-dinitrobenzoic acid

3,5-dinitrobenzoic acid (PubChem CID 7433) has the molecular formula C7H4N2O6 and a molecular weight of 212.12 g/mol. Its IUPAC name is 3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name3,5-dinitrobenzoic acid
PubChem CID7433
Molecular FormulaC7H4N2O6
Molecular Weight212.12 g/mol
Exact Mass212.01
IUPAC Name3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChIKeyVYWYYJYRVSBHJQ-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

CID 6108
CID 6108
CID 7419
CID 7419
CID 8497
CID 8497
CID 12062
CID 12062
CID 8518
CID 8518
CID 7319
CID 7319
CID 12076
CID 12076
CID 11087
CID 11087
CID 7320
CID 7320
CID 10709
CID 10709
CID 16096
CID 16096
CID 222067
CID 222067

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoic acid?
The IUPAC name of 3,5-dinitrobenzoic acid (CID 7433) is 3,5-dinitrobenzoic acid.
What is the SMILES notation for 3,5-dinitrobenzoic acid?
The canonical SMILES for 3,5-dinitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzoic acid?
The InChIKey is VYWYYJYRVSBHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11).
What are the key properties of 3,5-dinitrobenzoic acid?
3,5-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 3,5-dinitrobenzoic acid is sourced from PubChem (CID 7433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).