3-(chloromethyl)-1-methylindazole

C9H9ClN2 — CID 7537470

IUPAC3-(chloromethyl)-1-methylindazole
SMILESCn1nc(CCl)c2ccccc21
InChIInChI=1S/C9H9ClN2/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,6H2,1H3
InChIKeyLYLGQIOTMAQQEB-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.31
Rot. Bonds1

About 3-(chloromethyl)-1-methylindazole

3-(chloromethyl)-1-methylindazole (PubChem CID 7537470) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 3-(chloromethyl)-1-methylindazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-methylindazole
PubChem CID7537470
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name3-(chloromethyl)-1-methylindazole
SMILESCn1nc(CCl)c2ccccc21
InChIInChI=1S/C9H9ClN2/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,6H2,1H3
InChIKeyLYLGQIOTMAQQEB-UHFFFAOYSA-N
XLogP2.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-1-methylindazole 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 3-(chloromethyl)-1-methylindazole?
The IUPAC name of 3-(chloromethyl)-1-methylindazole (CID 7537470) is 3-(chloromethyl)-1-methylindazole.
What is the SMILES notation for 3-(chloromethyl)-1-methylindazole?
The canonical SMILES for 3-(chloromethyl)-1-methylindazole is Cn1nc(CCl)c2ccccc21.
What is the InChIKey of 3-(chloromethyl)-1-methylindazole?
The InChIKey is LYLGQIOTMAQQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,6H2,1H3.
What are the key properties of 3-(chloromethyl)-1-methylindazole?
3-(chloromethyl)-1-methylindazole has a molecular weight of 180.64 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-methylindazole is sourced from PubChem (CID 7537470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).