6-bromo-3-iodo-2-methylindazole-4-carbonitrile

C9H5BrIN3 — CID 172605984

IUPAC6-bromo-3-iodo-2-methylindazole-4-carbonitrile
SMILESCn1nc2cc(Br)cc(C#N)c2c1I
InChIInChI=1S/C9H5BrIN3/c1-14-9(11)8-5(4-12)2-6(10)3-7(8)13-14/h2-3H,1H3
InChIKeySHDUIGXYPBOLJC-UHFFFAOYSA-N
MW361.97 g/mol
LogP2.81
Rot. Bonds

About 6-bromo-3-iodo-2-methylindazole-4-carbonitrile

6-bromo-3-iodo-2-methylindazole-4-carbonitrile (PubChem CID 172605984) has the molecular formula C9H5BrIN3 and a molecular weight of 361.97 g/mol. Its IUPAC name is 6-bromo-3-iodo-2-methylindazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-3-iodo-2-methylindazole-4-carbonitrile
PubChem CID172605984
Molecular FormulaC9H5BrIN3
Molecular Weight361.97 g/mol
Exact Mass360.87
IUPAC Name6-bromo-3-iodo-2-methylindazole-4-carbonitrile
SMILESCn1nc2cc(Br)cc(C#N)c2c1I
InChIInChI=1S/C9H5BrIN3/c1-14-9(11)8-5(4-12)2-6(10)3-7(8)13-14/h2-3H,1H3
InChIKeySHDUIGXYPBOLJC-UHFFFAOYSA-N
XLogP2.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.97
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-3-iodo-2-methylindazole-4-carbonitrile 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 6-bromo-3-iodo-2-methylindazole-4-carbonitrile?
The IUPAC name of 6-bromo-3-iodo-2-methylindazole-4-carbonitrile (CID 172605984) is 6-bromo-3-iodo-2-methylindazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-3-iodo-2-methylindazole-4-carbonitrile?
The canonical SMILES for 6-bromo-3-iodo-2-methylindazole-4-carbonitrile is Cn1nc2cc(Br)cc(C#N)c2c1I.
What is the InChIKey of 6-bromo-3-iodo-2-methylindazole-4-carbonitrile?
The InChIKey is SHDUIGXYPBOLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrIN3/c1-14-9(11)8-5(4-12)2-6(10)3-7(8)13-14/h2-3H,1H3.
What are the key properties of 6-bromo-3-iodo-2-methylindazole-4-carbonitrile?
6-bromo-3-iodo-2-methylindazole-4-carbonitrile has a molecular weight of 361.97 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-iodo-2-methylindazole-4-carbonitrile is sourced from PubChem (CID 172605984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).