2-iodo-4-methylbenzonitrile

C8H6IN — CID 23395165

IUPAC2-iodo-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(I)c1
InChIInChI=1S/C8H6IN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
InChIKeyUGBADSWJBWSKEE-UHFFFAOYSA-N
MW243.05 g/mol
LogP2.47
Rot. Bonds

About 2-iodo-4-methylbenzonitrile

2-iodo-4-methylbenzonitrile (PubChem CID 23395165) has the molecular formula C8H6IN and a molecular weight of 243.05 g/mol. Its IUPAC name is 2-iodo-4-methylbenzonitrile.

Molecular Properties

Compound Name2-iodo-4-methylbenzonitrile
PubChem CID23395165
Molecular FormulaC8H6IN
Molecular Weight243.05 g/mol
Exact Mass242.95
IUPAC Name2-iodo-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(I)c1
InChIInChI=1S/C8H6IN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
InChIKeyUGBADSWJBWSKEE-UHFFFAOYSA-N
XLogP2.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-iodo-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-iodo-4-methylbenzonitrile
CID 143801639
2,4-diiodobenzonitrile
CID 11199048
2-chloro-3-iodo-5-methylbenzonitrile
CID 166637915
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
(2-iodo-4-methylphenyl)cyanamide
CID 54590722
2-bromo-5-methylbenzonitrile
CID 12557201
CID 89010691
CID 89010691
2-cyano-5-methylbenzoic acid
CID 66570727
2-(2-fluoro-5-methylphenyl)-4-methylbenzonitrile
CID 172915416
5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 107928120
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methylbenzonitrile?
The IUPAC name of 2-iodo-4-methylbenzonitrile (CID 23395165) is 2-iodo-4-methylbenzonitrile.
What is the SMILES notation for 2-iodo-4-methylbenzonitrile?
The canonical SMILES for 2-iodo-4-methylbenzonitrile is Cc1ccc(C#N)c(I)c1.
What is the InChIKey of 2-iodo-4-methylbenzonitrile?
The InChIKey is UGBADSWJBWSKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3.
What are the key properties of 2-iodo-4-methylbenzonitrile?
2-iodo-4-methylbenzonitrile has a molecular weight of 243.05 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methylbenzonitrile is sourced from PubChem (CID 23395165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).