2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile

C14H12IN3 — CID 63511438

IUPAC2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2cccc(I)c2)n1
InChIInChI=1S/C14H12IN3/c1-9-6-10(2)17-14(13(9)8-16)18-12-5-3-4-11(15)7-12/h3-7H,1-2H3,(H,17,18)
InChIKeyULUYXFYMXVLKOE-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.92
Rot. Bonds2

About 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile

2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 63511438) has the molecular formula C14H12IN3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID63511438
Molecular FormulaC14H12IN3
Molecular Weight349.18 g/mol
Exact Mass349.01
IUPAC Name2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2cccc(I)c2)n1
InChIInChI=1S/C14H12IN3/c1-9-6-10(2)17-14(13(9)8-16)18-12-5-3-4-11(15)7-12/h3-7H,1-2H3,(H,17,18)
InChIKeyULUYXFYMXVLKOE-UHFFFAOYSA-N
XLogP3.92
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-iodoanilino)-4,6-dimethylpyridine-3-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 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile (CID 63511438) is 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Nc2cccc(I)c2)n1.
What is the InChIKey of 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is ULUYXFYMXVLKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3/c1-9-6-10(2)17-14(13(9)8-16)18-12-5-3-4-11(15)7-12/h3-7H,1-2H3,(H,17,18).
What are the key properties of 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile?
2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 349.18 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodoanilino)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 63511438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).