2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine

C13H8Cl2N2 — CID 153292369

IUPAC2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine
SMILES[C-]#[N+]c1cc(Cl)c(-c2ccccc2C)nc1Cl
InChIInChI=1S/C13H8Cl2N2/c1-8-5-3-4-6-9(8)12-10(14)7-11(16-2)13(15)17-12/h3-7H,1H3
InChIKeyATOILAUUUSVRBS-UHFFFAOYSA-N
MW263.13 g/mol
LogP4.91
Rot. Bonds1

About 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine

2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine (PubChem CID 153292369) has the molecular formula C13H8Cl2N2 and a molecular weight of 263.13 g/mol. Its IUPAC name is 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine.

Molecular Properties

Compound Name2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine
PubChem CID153292369
Molecular FormulaC13H8Cl2N2
Molecular Weight263.13 g/mol
Exact Mass262.01
IUPAC Name2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine
SMILES[C-]#[N+]c1cc(Cl)c(-c2ccccc2C)nc1Cl
InChIInChI=1S/C13H8Cl2N2/c1-8-5-3-4-6-9(8)12-10(14)7-11(16-2)13(15)17-12/h3-7H,1H3
InChIKeyATOILAUUUSVRBS-UHFFFAOYSA-N
XLogP4.91
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine 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 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine?
The IUPAC name of 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine (CID 153292369) is 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine.
What is the SMILES notation for 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine?
The canonical SMILES for 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine is [C-]#[N+]c1cc(Cl)c(-c2ccccc2C)nc1Cl.
What is the InChIKey of 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine?
The InChIKey is ATOILAUUUSVRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2/c1-8-5-3-4-6-9(8)12-10(14)7-11(16-2)13(15)17-12/h3-7H,1H3.
What are the key properties of 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine?
2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine has a molecular weight of 263.13 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine is sourced from PubChem (CID 153292369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).