2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile

C11H8IN3 — CID 168541260

IUPAC2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
SMILESCc1ccc(NC=C(C#N)C#N)c(I)c1
InChIInChI=1S/C11H8IN3/c1-8-2-3-11(10(12)4-8)15-7-9(5-13)6-14/h2-4,7,15H,1H3
InChIKeyXAENGWDXPDWKJP-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.94
Rot. Bonds2

About 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile

2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile (PubChem CID 168541260) has the molecular formula C11H8IN3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
PubChem CID168541260
Molecular FormulaC11H8IN3
Molecular Weight309.11 g/mol
Exact Mass308.98
IUPAC Name2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
SMILESCc1ccc(NC=C(C#N)C#N)c(I)c1
InChIInChI=1S/C11H8IN3/c1-8-2-3-11(10(12)4-8)15-7-9(5-13)6-14/h2-4,7,15H,1H3
InChIKeyXAENGWDXPDWKJP-UHFFFAOYSA-N
XLogP2.94
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile 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

2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile
CID 168541258
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208
(2-iodo-4-methylphenyl)cyanamide
CID 54590722
2-(2,2-dicyanoethenylamino)-N-(2,4-dimethylphenyl)benzamide
CID 168541901
2-[[2-(diethylamino)-5-methylanilino]methylidene]propanedinitrile
CID 168541697
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094
4-cyano-N-(2-iodo-4-methylphenyl)benzamide
CID 53308928
2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
CID 168542165

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile (CID 168541260) is 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile is Cc1ccc(NC=C(C#N)C#N)c(I)c1.
What is the InChIKey of 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile?
The InChIKey is XAENGWDXPDWKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8IN3/c1-8-2-3-11(10(12)4-8)15-7-9(5-13)6-14/h2-4,7,15H,1H3.
What are the key properties of 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile?
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile has a molecular weight of 309.11 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).