6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole

C9H13BrN2 — CID 170910209

IUPAC6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1ncc2c1CC(CBr)CC2
InChIInChI=1S/C9H13BrN2/c1-12-9-4-7(5-10)2-3-8(9)6-11-12/h6-7H,2-5H2,1H3
InChIKeyFBQFWXBIBYMAGB-UHFFFAOYSA-N
MW229.12 g/mol
LogP1.92
Rot. Bonds1

About 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole

6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 170910209) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole
PubChem CID170910209
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1ncc2c1CC(CBr)CC2
InChIInChI=1S/C9H13BrN2/c1-12-9-4-7(5-10)2-3-8(9)6-11-12/h6-7H,2-5H2,1H3
InChIKeyFBQFWXBIBYMAGB-UHFFFAOYSA-N
XLogP1.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 51.92
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 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole (CID 170910209) is 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole is Cn1ncc2c1CC(CBr)CC2.
What is the InChIKey of 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is FBQFWXBIBYMAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-12-9-4-7(5-10)2-3-8(9)6-11-12/h6-7H,2-5H2,1H3.
What are the key properties of 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole?
6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 229.12 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-1-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 170910209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).