4-(benzotriazol-1-yl)-3-nitrobenzoic acid

C13H8N4O4 — CID 4962322

IUPAC4-(benzotriazol-1-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O4/c18-13(19)8-5-6-11(12(7-8)17(20)21)16-10-4-2-1-3-9(10)14-15-16/h1-7H,(H,18,19)
InChIKeyBXPXHOJLXPWUNU-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.03
Rot. Bonds3

About 4-(benzotriazol-1-yl)-3-nitrobenzoic acid

4-(benzotriazol-1-yl)-3-nitrobenzoic acid (PubChem CID 4962322) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-3-nitrobenzoic acid
PubChem CID4962322
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name4-(benzotriazol-1-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O4/c18-13(19)8-5-6-11(12(7-8)17(20)21)16-10-4-2-1-3-9(10)14-15-16/h1-7H,(H,18,19)
InChIKeyBXPXHOJLXPWUNU-UHFFFAOYSA-N
XLogP2.03
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.03
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 4-(benzotriazol-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(benzotriazol-1-yl)-3-nitrobenzoic acid (CID 4962322) is 4-(benzotriazol-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(benzotriazol-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(benzotriazol-1-yl)-3-nitrobenzoic acid is O=C(O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzotriazol-1-yl)-3-nitrobenzoic acid?
The InChIKey is BXPXHOJLXPWUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-13(19)8-5-6-11(12(7-8)17(20)21)16-10-4-2-1-3-9(10)14-15-16/h1-7H,(H,18,19).
What are the key properties of 4-(benzotriazol-1-yl)-3-nitrobenzoic acid?
4-(benzotriazol-1-yl)-3-nitrobenzoic acid has a molecular weight of 284.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 4962322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).