2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid

C11H8N4O5 — CID 71272198

IUPAC2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid
SMILESCC(=O)c1c(C(=O)O)ccc(-c2cn[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O5/c1-5(16)9-7(11(17)18)3-2-6(10(9)15(19)20)8-4-12-14-13-8/h2-4H,1H3,(H,17,18)(H,12,13,14)
InChIKeyVGQBAXNSOVDDOD-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.28
Rot. Bonds4

About 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid

2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid (PubChem CID 71272198) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid
PubChem CID71272198
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid
SMILESCC(=O)c1c(C(=O)O)ccc(-c2cn[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O5/c1-5(16)9-7(11(17)18)3-2-6(10(9)15(19)20)8-4-12-14-13-8/h2-4H,1H3,(H,17,18)(H,12,13,14)
InChIKeyVGQBAXNSOVDDOD-UHFFFAOYSA-N
XLogP1.28
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
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'}

Analyze 2-acetyl-3-nitro-4-(2H-triazol-4-yl)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

3-nitro-4-pyridin-2-ylphthalic acid
CID 141140668
carbonic acid;4-(4-nitrophenyl)-2H-triazole
CID 175214454
4-methoxy-3-nitrophthalic acid
CID 22663212
4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid
CID 141376234
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
4-(2H-triazol-4-yl)benzoic acid
CID 58971816
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
3-amino-4-fluoro-2-nitrobenzoic acid
CID 122687122
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid?
The IUPAC name of 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid (CID 71272198) is 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid is CC(=O)c1c(C(=O)O)ccc(-c2cn[nH]n2)c1[N+](=O)[O-].
What is the InChIKey of 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid?
The InChIKey is VGQBAXNSOVDDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c1-5(16)9-7(11(17)18)3-2-6(10(9)15(19)20)8-4-12-14-13-8/h2-4H,1H3,(H,17,18)(H,12,13,14).
What are the key properties of 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid?
2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid has a molecular weight of 276.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid is sourced from PubChem (CID 71272198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).