3-bromo-1-methyl-4,5,6,7-tetrahydroindazole

C8H11BrN2 — CID 84680769

IUPAC3-bromo-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1nc(Br)c2c1CCCC2
InChIInChI=1S/C8H11BrN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H2,1H3
InChIKeyFJPKJRBGSOYJEV-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.06
Rot. Bonds

About 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole

3-bromo-1-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 84680769) has the molecular formula C8H11BrN2 and a molecular weight of 215.09 g/mol. Its IUPAC name is 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-bromo-1-methyl-4,5,6,7-tetrahydroindazole
PubChem CID84680769
Molecular FormulaC8H11BrN2
Molecular Weight215.09 g/mol
Exact Mass214.01
IUPAC Name3-bromo-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1nc(Br)c2c1CCCC2
InChIInChI=1S/C8H11BrN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H2,1H3
InChIKeyFJPKJRBGSOYJEV-UHFFFAOYSA-N
XLogP2.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole (CID 84680769) is 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole is Cn1nc(Br)c2c1CCCC2.
What is the InChIKey of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is FJPKJRBGSOYJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2/c1-11-7-5-3-2-4-6(7)8(9)10-11/h2-5H2,1H3.
What are the key properties of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole?
3-bromo-1-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 215.09 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 84680769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).