2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile

C13H7Cl3N4O — CID 159564472

IUPAC2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile
SMILESCOc1cc(C#N)cc(Cl)n1.N#Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C7H5ClN2O.C6H2Cl2N2/c1-11-7-3-5(4-9)2-6(8)10-7;7-5-1-4(3-9)2-6(8)10-5/h2-3H,1H3;1-2H
InChIKeyMHAIRSOMACHCDY-UHFFFAOYSA-N
MW341.59 g/mol
LogP3.88
Rot. Bonds1

About 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile

2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile (PubChem CID 159564472) has the molecular formula C13H7Cl3N4O and a molecular weight of 341.59 g/mol. Its IUPAC name is 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile
PubChem CID159564472
Molecular FormulaC13H7Cl3N4O
Molecular Weight341.59 g/mol
Exact Mass339.97
IUPAC Name2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile
SMILESCOc1cc(C#N)cc(Cl)n1.N#Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C7H5ClN2O.C6H2Cl2N2/c1-11-7-3-5(4-9)2-6(8)10-7;7-5-1-4(3-9)2-6(8)10-5/h2-3H,1H3;1-2H
InChIKeyMHAIRSOMACHCDY-UHFFFAOYSA-N
XLogP3.88
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile (CID 159564472) is 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile is COc1cc(C#N)cc(Cl)n1.N#Cc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile?
The InChIKey is MHAIRSOMACHCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O.C6H2Cl2N2/c1-11-7-3-5(4-9)2-6(8)10-7;7-5-1-4(3-9)2-6(8)10-5/h2-3H,1H3;1-2H.
What are the key properties of 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile?
2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile has a molecular weight of 341.59 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile is sourced from PubChem (CID 159564472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).