2-[chloro-(4-iodophenyl)methylidene]butanenitrile

C11H9ClIN — CID 76922680

IUPAC2-[chloro-(4-iodophenyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1ccc(I)cc1
InChIInChI=1S/C11H9ClIN/c1-2-8(7-14)11(12)9-3-5-10(13)6-4-9/h3-6H,2H2,1H3
InChIKeyLIHFEOKTJBLIAB-UHFFFAOYSA-N
MW317.56 g/mol
LogP4.17
Rot. Bonds2

About 2-[chloro-(4-iodophenyl)methylidene]butanenitrile

2-[chloro-(4-iodophenyl)methylidene]butanenitrile (PubChem CID 76922680) has the molecular formula C11H9ClIN and a molecular weight of 317.56 g/mol. Its IUPAC name is 2-[chloro-(4-iodophenyl)methylidene]butanenitrile.

Molecular Properties

Compound Name2-[chloro-(4-iodophenyl)methylidene]butanenitrile
PubChem CID76922680
Molecular FormulaC11H9ClIN
Molecular Weight317.56 g/mol
Exact Mass316.95
IUPAC Name2-[chloro-(4-iodophenyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1ccc(I)cc1
InChIInChI=1S/C11H9ClIN/c1-2-8(7-14)11(12)9-3-5-10(13)6-4-9/h3-6H,2H2,1H3
InChIKeyLIHFEOKTJBLIAB-UHFFFAOYSA-N
XLogP4.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[chloro-(4-iodophenyl)methylidene]butanenitrile 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 2-[chloro-(4-iodophenyl)methylidene]butanenitrile?
The IUPAC name of 2-[chloro-(4-iodophenyl)methylidene]butanenitrile (CID 76922680) is 2-[chloro-(4-iodophenyl)methylidene]butanenitrile.
What is the SMILES notation for 2-[chloro-(4-iodophenyl)methylidene]butanenitrile?
The canonical SMILES for 2-[chloro-(4-iodophenyl)methylidene]butanenitrile is CCC(C#N)=C(Cl)c1ccc(I)cc1.
What is the InChIKey of 2-[chloro-(4-iodophenyl)methylidene]butanenitrile?
The InChIKey is LIHFEOKTJBLIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN/c1-2-8(7-14)11(12)9-3-5-10(13)6-4-9/h3-6H,2H2,1H3.
What are the key properties of 2-[chloro-(4-iodophenyl)methylidene]butanenitrile?
2-[chloro-(4-iodophenyl)methylidene]butanenitrile has a molecular weight of 317.56 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-iodophenyl)methylidene]butanenitrile is sourced from PubChem (CID 76922680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).