2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium

C12H8ClN3O — CID 15697444

IUPAC2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium
SMILES[O-][n+]1c2ccccc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3O/c13-9-5-7-10(8-6-9)15-14-11-3-1-2-4-12(11)16(15)17/h1-8H
InChIKeyLKDKIJFSEIGRPI-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.31
Rot. Bonds1

About 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium

2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium (PubChem CID 15697444) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium
PubChem CID15697444
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium
SMILES[O-][n+]1c2ccccc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3O/c13-9-5-7-10(8-6-9)15-14-11-3-1-2-4-12(11)16(15)17/h1-8H
InChIKeyLKDKIJFSEIGRPI-UHFFFAOYSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium?
The IUPAC name of 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium (CID 15697444) is 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium.
What is the SMILES notation for 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium?
The canonical SMILES for 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium is [O-][n+]1c2ccccc2nn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium?
The InChIKey is LKDKIJFSEIGRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c13-9-5-7-10(8-6-9)15-14-11-3-1-2-4-12(11)16(15)17/h1-8H.
What are the key properties of 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium?
2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium has a molecular weight of 245.67 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-oxidobenzotriazol-1-ium is sourced from PubChem (CID 15697444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).