2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine

C13H8Cl2N2 — CID 176752838

IUPAC2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine
SMILES[C-]#[N+]c1ccc(-c2cc(Cl)nc(Cl)c2)c(C)c1
InChIInChI=1S/C13H8Cl2N2/c1-8-5-10(16-2)3-4-11(8)9-6-12(14)17-13(15)7-9/h3-7H,1H3
InChIKeyHTQMBBNIGSVQHD-UHFFFAOYSA-N
MW263.13 g/mol
LogP4.91
Rot. Bonds1

About 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine

2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine (PubChem CID 176752838) has the molecular formula C13H8Cl2N2 and a molecular weight of 263.13 g/mol. Its IUPAC name is 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine.

Molecular Properties

Compound Name2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine
PubChem CID176752838
Molecular FormulaC13H8Cl2N2
Molecular Weight263.13 g/mol
Exact Mass262.01
IUPAC Name2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine
SMILES[C-]#[N+]c1ccc(-c2cc(Cl)nc(Cl)c2)c(C)c1
InChIInChI=1S/C13H8Cl2N2/c1-8-5-10(16-2)3-4-11(8)9-6-12(14)17-13(15)7-9/h3-7H,1H3
InChIKeyHTQMBBNIGSVQHD-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine?
The IUPAC name of 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine (CID 176752838) is 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine.
What is the SMILES notation for 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine?
The canonical SMILES for 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine is [C-]#[N+]c1ccc(-c2cc(Cl)nc(Cl)c2)c(C)c1.
What is the InChIKey of 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine?
The InChIKey is HTQMBBNIGSVQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2/c1-8-5-10(16-2)3-4-11(8)9-6-12(14)17-13(15)7-9/h3-7H,1H3.
What are the key properties of 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine?
2,6-dichloro-4-(4-isocyano-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 2,6-dichloro-4-(4-isocyano-2-methylphenyl)pyridine is sourced from PubChem (CID 176752838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).