2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile

C19H15ClN2 — CID 145483206

IUPAC2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile
SMILESC=C/C=C(\C=C)c1nc(Cl)c(C#N)cc1-c1ccc(C)cc1
InChIInChI=1S/C19H15ClN2/c1-4-6-14(5-2)18-17(11-16(12-21)19(20)22-18)15-9-7-13(3)8-10-15/h4-11H,1-2H2,3H3/b14-6+
InChIKeyZDXPHPVAJGXRCJ-MKMNVTDBSA-N
MW306.80 g/mol
LogP5.34
Rot. Bonds4

About 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile

2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile (PubChem CID 145483206) has the molecular formula C19H15ClN2 and a molecular weight of 306.80 g/mol. Its IUPAC name is 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile
PubChem CID145483206
Molecular FormulaC19H15ClN2
Molecular Weight306.80 g/mol
Exact Mass306.09
IUPAC Name2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile
SMILESC=C/C=C(\C=C)c1nc(Cl)c(C#N)cc1-c1ccc(C)cc1
InChIInChI=1S/C19H15ClN2/c1-4-6-14(5-2)18-17(11-16(12-21)19(20)22-18)15-9-7-13(3)8-10-15/h4-11H,1-2H2,3H3/b14-6+
InChIKeyZDXPHPVAJGXRCJ-MKMNVTDBSA-N
XLogP5.34
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.80
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-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-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile (CID 145483206) is 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile is C=C/C=C(\C=C)c1nc(Cl)c(C#N)cc1-c1ccc(C)cc1.
What is the InChIKey of 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile?
The InChIKey is ZDXPHPVAJGXRCJ-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H15ClN2/c1-4-6-14(5-2)18-17(11-16(12-21)19(20)22-18)15-9-7-13(3)8-10-15/h4-11H,1-2H2,3H3/b14-6+.
What are the key properties of 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile?
2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile has a molecular weight of 306.80 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 145483206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).