4,5-dichloro-1-hydroxybenzotriazole

C6H3Cl2N3O — CID 12649642

IUPAC4,5-dichloro-1-hydroxybenzotriazole
SMILESOn1nnc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C6H3Cl2N3O/c7-3-1-2-4-6(5(3)8)9-10-11(4)12/h1-2,12H
InChIKeyMXNLGOLLZWDZRH-UHFFFAOYSA-N
MW204.02 g/mol
LogP1.98
Rot. Bonds

About 4,5-dichloro-1-hydroxybenzotriazole

4,5-dichloro-1-hydroxybenzotriazole (PubChem CID 12649642) has the molecular formula C6H3Cl2N3O and a molecular weight of 204.02 g/mol. Its IUPAC name is 4,5-dichloro-1-hydroxybenzotriazole.

Molecular Properties

Compound Name4,5-dichloro-1-hydroxybenzotriazole
PubChem CID12649642
Molecular FormulaC6H3Cl2N3O
Molecular Weight204.02 g/mol
Exact Mass202.97
IUPAC Name4,5-dichloro-1-hydroxybenzotriazole
SMILESOn1nnc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C6H3Cl2N3O/c7-3-1-2-4-6(5(3)8)9-10-11(4)12/h1-2,12H
InChIKeyMXNLGOLLZWDZRH-UHFFFAOYSA-N
XLogP1.98
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.02
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-hydroxybenzotriazole?
The IUPAC name of 4,5-dichloro-1-hydroxybenzotriazole (CID 12649642) is 4,5-dichloro-1-hydroxybenzotriazole.
What is the SMILES notation for 4,5-dichloro-1-hydroxybenzotriazole?
The canonical SMILES for 4,5-dichloro-1-hydroxybenzotriazole is On1nnc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4,5-dichloro-1-hydroxybenzotriazole?
The InChIKey is MXNLGOLLZWDZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2N3O/c7-3-1-2-4-6(5(3)8)9-10-11(4)12/h1-2,12H.
What are the key properties of 4,5-dichloro-1-hydroxybenzotriazole?
4,5-dichloro-1-hydroxybenzotriazole has a molecular weight of 204.02 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-hydroxybenzotriazole is sourced from PubChem (CID 12649642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).