2-(4-iodo-2-methylphenyl)acetonitrile

C9H8IN — CID 91883703

IUPAC2-(4-iodo-2-methylphenyl)acetonitrile
SMILESCc1cc(I)ccc1CC#N
InChIInChI=1S/C9H8IN/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,6H,4H2,1H3
InChIKeyNLRJCSXGUHPHNG-UHFFFAOYSA-N
MW257.07 g/mol
LogP2.67
Rot. Bonds1

About 2-(4-iodo-2-methylphenyl)acetonitrile

2-(4-iodo-2-methylphenyl)acetonitrile (PubChem CID 91883703) has the molecular formula C9H8IN and a molecular weight of 257.07 g/mol. Its IUPAC name is 2-(4-iodo-2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-iodo-2-methylphenyl)acetonitrile
PubChem CID91883703
Molecular FormulaC9H8IN
Molecular Weight257.07 g/mol
Exact Mass256.97
IUPAC Name2-(4-iodo-2-methylphenyl)acetonitrile
SMILESCc1cc(I)ccc1CC#N
InChIInChI=1S/C9H8IN/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,6H,4H2,1H3
InChIKeyNLRJCSXGUHPHNG-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-iodo-2-methylphenyl)acetonitrile (CID 91883703) is 2-(4-iodo-2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-iodo-2-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-iodo-2-methylphenyl)acetonitrile is Cc1cc(I)ccc1CC#N.
What is the InChIKey of 2-(4-iodo-2-methylphenyl)acetonitrile?
The InChIKey is NLRJCSXGUHPHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,6H,4H2,1H3.
What are the key properties of 2-(4-iodo-2-methylphenyl)acetonitrile?
2-(4-iodo-2-methylphenyl)acetonitrile has a molecular weight of 257.07 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-methylphenyl)acetonitrile is sourced from PubChem (CID 91883703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).