6-bromo-1-methylindazole-4-carbonitrile

C9H6BrN3 — CID 66692316

IUPAC6-bromo-1-methylindazole-4-carbonitrile
SMILESCn1ncc2c(C#N)cc(Br)cc21
InChIInChI=1S/C9H6BrN3/c1-13-9-3-7(10)2-6(4-11)8(9)5-12-13/h2-3,5H,1H3
InChIKeyIUNHKGUIWGVTJY-UHFFFAOYSA-N
MW236.07 g/mol
LogP2.21
Rot. Bonds

About 6-bromo-1-methylindazole-4-carbonitrile

6-bromo-1-methylindazole-4-carbonitrile (PubChem CID 66692316) has the molecular formula C9H6BrN3 and a molecular weight of 236.07 g/mol. Its IUPAC name is 6-bromo-1-methylindazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-1-methylindazole-4-carbonitrile
PubChem CID66692316
Molecular FormulaC9H6BrN3
Molecular Weight236.07 g/mol
Exact Mass234.97
IUPAC Name6-bromo-1-methylindazole-4-carbonitrile
SMILESCn1ncc2c(C#N)cc(Br)cc21
InChIInChI=1S/C9H6BrN3/c1-13-9-3-7(10)2-6(4-11)8(9)5-12-13/h2-3,5H,1H3
InChIKeyIUNHKGUIWGVTJY-UHFFFAOYSA-N
XLogP2.21
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methylindazole-4-carbonitrile?
The IUPAC name of 6-bromo-1-methylindazole-4-carbonitrile (CID 66692316) is 6-bromo-1-methylindazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-1-methylindazole-4-carbonitrile?
The canonical SMILES for 6-bromo-1-methylindazole-4-carbonitrile is Cn1ncc2c(C#N)cc(Br)cc21.
What is the InChIKey of 6-bromo-1-methylindazole-4-carbonitrile?
The InChIKey is IUNHKGUIWGVTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3/c1-13-9-3-7(10)2-6(4-11)8(9)5-12-13/h2-3,5H,1H3.
What are the key properties of 6-bromo-1-methylindazole-4-carbonitrile?
6-bromo-1-methylindazole-4-carbonitrile has a molecular weight of 236.07 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methylindazole-4-carbonitrile is sourced from PubChem (CID 66692316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).