3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid

C9H6N4O4 — CID 2060096

IUPAC3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6N4O4/c14-9(15)6-1-2-7(8(3-6)13(16)17)12-5-10-4-11-12/h1-5H,(H,14,15)
InChIKeyZVCHVNGMLDMGIN-UHFFFAOYSA-N
MW234.17 g/mol
LogP0.87
Rot. Bonds3

About 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid

3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 2060096) has the molecular formula C9H6N4O4 and a molecular weight of 234.17 g/mol. Its IUPAC name is 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID2060096
Molecular FormulaC9H6N4O4
Molecular Weight234.17 g/mol
Exact Mass234.04
IUPAC Name3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6N4O4/c14-9(15)6-1-2-7(8(3-6)13(16)17)12-5-10-4-11-12/h1-5H,(H,14,15)
InChIKeyZVCHVNGMLDMGIN-UHFFFAOYSA-N
XLogP0.87
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid (CID 2060096) is 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is ZVCHVNGMLDMGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4/c14-9(15)6-1-2-7(8(3-6)13(16)17)12-5-10-4-11-12/h1-5H,(H,14,15).
What are the key properties of 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid?
3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 234.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 2060096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).