6-chloro-1-hydroxybenzotriazole;dihydrate

C6H8ClN3O3 — CID 71309402

IUPAC6-chloro-1-hydroxybenzotriazole;dihydrate
SMILESO.O.On1nnc2ccc(Cl)cc21
InChIInChI=1S/C6H4ClN3O.2H2O/c7-4-1-2-5-6(3-4)10(11)9-8-5;;/h1-3,11H;2*1H2
InChIKeyFAPKHSNMTIMFDD-UHFFFAOYSA-N
MW205.60 g/mol
LogP-0.33
Rot. Bonds

About 6-chloro-1-hydroxybenzotriazole;dihydrate

6-chloro-1-hydroxybenzotriazole;dihydrate (PubChem CID 71309402) has the molecular formula C6H8ClN3O3 and a molecular weight of 205.60 g/mol. Its IUPAC name is 6-chloro-1-hydroxybenzotriazole;dihydrate.

Molecular Properties

Compound Name6-chloro-1-hydroxybenzotriazole;dihydrate
PubChem CID71309402
Molecular FormulaC6H8ClN3O3
Molecular Weight205.60 g/mol
Exact Mass205.03
IUPAC Name6-chloro-1-hydroxybenzotriazole;dihydrate
SMILESO.O.On1nnc2ccc(Cl)cc21
InChIInChI=1S/C6H4ClN3O.2H2O/c7-4-1-2-5-6(3-4)10(11)9-8-5;;/h1-3,11H;2*1H2
InChIKeyFAPKHSNMTIMFDD-UHFFFAOYSA-N
XLogP-0.33
TPSA113.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-1-hydroxybenzotriazole;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-hydroxybenzotriazole;dihydrate?
The IUPAC name of 6-chloro-1-hydroxybenzotriazole;dihydrate (CID 71309402) is 6-chloro-1-hydroxybenzotriazole;dihydrate.
What is the SMILES notation for 6-chloro-1-hydroxybenzotriazole;dihydrate?
The canonical SMILES for 6-chloro-1-hydroxybenzotriazole;dihydrate is O.O.On1nnc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-hydroxybenzotriazole;dihydrate?
The InChIKey is FAPKHSNMTIMFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O.2H2O/c7-4-1-2-5-6(3-4)10(11)9-8-5;;/h1-3,11H;2*1H2.
What are the key properties of 6-chloro-1-hydroxybenzotriazole;dihydrate?
6-chloro-1-hydroxybenzotriazole;dihydrate has a molecular weight of 205.60 g/mol, XLogP of -0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-hydroxybenzotriazole;dihydrate is sourced from PubChem (CID 71309402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).