4-(chloromethyl)-1-methylindazole;hydrochloride

C9H10Cl2N2 — CID 167718741

IUPAC4-(chloromethyl)-1-methylindazole;hydrochloride
SMILESCl.Cn1ncc2c(CCl)cccc21
InChIInChI=1S/C9H9ClN2.ClH/c1-12-9-4-2-3-7(5-10)8(9)6-11-12;/h2-4,6H,5H2,1H3;1H
InChIKeyYJNGCPNCMKFIFE-UHFFFAOYSA-N
MW217.10 g/mol
LogP2.73
Rot. Bonds1

About 4-(chloromethyl)-1-methylindazole;hydrochloride

4-(chloromethyl)-1-methylindazole;hydrochloride (PubChem CID 167718741) has the molecular formula C9H10Cl2N2 and a molecular weight of 217.10 g/mol. Its IUPAC name is 4-(chloromethyl)-1-methylindazole;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-1-methylindazole;hydrochloride
PubChem CID167718741
Molecular FormulaC9H10Cl2N2
Molecular Weight217.10 g/mol
Exact Mass216.02
IUPAC Name4-(chloromethyl)-1-methylindazole;hydrochloride
SMILESCl.Cn1ncc2c(CCl)cccc21
InChIInChI=1S/C9H9ClN2.ClH/c1-12-9-4-2-3-7(5-10)8(9)6-11-12;/h2-4,6H,5H2,1H3;1H
InChIKeyYJNGCPNCMKFIFE-UHFFFAOYSA-N
XLogP2.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.10
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-methylindazole;hydrochloride?
The IUPAC name of 4-(chloromethyl)-1-methylindazole;hydrochloride (CID 167718741) is 4-(chloromethyl)-1-methylindazole;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-1-methylindazole;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-1-methylindazole;hydrochloride is Cl.Cn1ncc2c(CCl)cccc21.
What is the InChIKey of 4-(chloromethyl)-1-methylindazole;hydrochloride?
The InChIKey is YJNGCPNCMKFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2.ClH/c1-12-9-4-2-3-7(5-10)8(9)6-11-12;/h2-4,6H,5H2,1H3;1H.
What are the key properties of 4-(chloromethyl)-1-methylindazole;hydrochloride?
4-(chloromethyl)-1-methylindazole;hydrochloride has a molecular weight of 217.10 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-methylindazole;hydrochloride is sourced from PubChem (CID 167718741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).