6-chloro-4,5-dimethylpyridine-2-carbonitrile

C8H7ClN2 — CID 88864461

IUPAC6-chloro-4,5-dimethylpyridine-2-carbonitrile
SMILESCc1cc(C#N)nc(Cl)c1C
InChIInChI=1S/C8H7ClN2/c1-5-3-7(4-10)11-8(9)6(5)2/h3H,1-2H3
InChIKeyGZJXDSQTVGBEPR-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.22
Rot. Bonds

About 6-chloro-4,5-dimethylpyridine-2-carbonitrile

6-chloro-4,5-dimethylpyridine-2-carbonitrile (PubChem CID 88864461) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 6-chloro-4,5-dimethylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-4,5-dimethylpyridine-2-carbonitrile
PubChem CID88864461
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name6-chloro-4,5-dimethylpyridine-2-carbonitrile
SMILESCc1cc(C#N)nc(Cl)c1C
InChIInChI=1S/C8H7ClN2/c1-5-3-7(4-10)11-8(9)6(5)2/h3H,1-2H3
InChIKeyGZJXDSQTVGBEPR-UHFFFAOYSA-N
XLogP2.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-chloro-4,5-dimethylpyridine-2-carbonitrile?
The IUPAC name of 6-chloro-4,5-dimethylpyridine-2-carbonitrile (CID 88864461) is 6-chloro-4,5-dimethylpyridine-2-carbonitrile.
What is the SMILES notation for 6-chloro-4,5-dimethylpyridine-2-carbonitrile?
The canonical SMILES for 6-chloro-4,5-dimethylpyridine-2-carbonitrile is Cc1cc(C#N)nc(Cl)c1C.
What is the InChIKey of 6-chloro-4,5-dimethylpyridine-2-carbonitrile?
The InChIKey is GZJXDSQTVGBEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2/c1-5-3-7(4-10)11-8(9)6(5)2/h3H,1-2H3.
What are the key properties of 6-chloro-4,5-dimethylpyridine-2-carbonitrile?
6-chloro-4,5-dimethylpyridine-2-carbonitrile has a molecular weight of 166.61 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,5-dimethylpyridine-2-carbonitrile is sourced from PubChem (CID 88864461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).