2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C9H9ClN2O — CID 741117

IUPAC2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(Cl)c1C#N
InChIInChI=1S/C9H9ClN2O/c1-6-3-7(5-13-2)8(4-11)9(10)12-6/h3H,5H2,1-2H3
InChIKeyGDXUBECJUMIXLN-UHFFFAOYSA-N
MW196.64 g/mol
LogP2.06
Rot. Bonds2

About 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 741117) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID741117
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(Cl)c1C#N
InChIInChI=1S/C9H9ClN2O/c1-6-3-7(5-13-2)8(4-11)9(10)12-6/h3H,5H2,1-2H3
InChIKeyGDXUBECJUMIXLN-UHFFFAOYSA-N
XLogP2.06
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 741117) is 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(Cl)c1C#N.
What is the InChIKey of 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is GDXUBECJUMIXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-6-3-7(5-13-2)8(4-11)9(10)12-6/h3H,5H2,1-2H3.
What are the key properties of 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 196.64 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 741117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).