6-chloro-5-methoxypyridine-3-carbonitrile

C7H5ClN2O — CID 53395594

IUPAC6-chloro-5-methoxypyridine-3-carbonitrile
SMILESCOc1cc(C#N)cnc1Cl
InChIInChI=1S/C7H5ClN2O/c1-11-6-2-5(3-9)4-10-7(6)8/h2,4H,1H3
InChIKeyCDFREORPCCHPKC-UHFFFAOYSA-N
MW168.58 g/mol
LogP1.62
Rot. Bonds1

About 6-chloro-5-methoxypyridine-3-carbonitrile

6-chloro-5-methoxypyridine-3-carbonitrile (PubChem CID 53395594) has the molecular formula C7H5ClN2O and a molecular weight of 168.58 g/mol. Its IUPAC name is 6-chloro-5-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-methoxypyridine-3-carbonitrile
PubChem CID53395594
Molecular FormulaC7H5ClN2O
Molecular Weight168.58 g/mol
Exact Mass168.01
IUPAC Name6-chloro-5-methoxypyridine-3-carbonitrile
SMILESCOc1cc(C#N)cnc1Cl
InChIInChI=1S/C7H5ClN2O/c1-11-6-2-5(3-9)4-10-7(6)8/h2,4H,1H3
InChIKeyCDFREORPCCHPKC-UHFFFAOYSA-N
XLogP1.62
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-5-methoxypyridine-3-carbonitrile 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 6-chloro-5-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-chloro-5-methoxypyridine-3-carbonitrile (CID 53395594) is 6-chloro-5-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-5-methoxypyridine-3-carbonitrile is COc1cc(C#N)cnc1Cl.
What is the InChIKey of 6-chloro-5-methoxypyridine-3-carbonitrile?
The InChIKey is CDFREORPCCHPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O/c1-11-6-2-5(3-9)4-10-7(6)8/h2,4H,1H3.
What are the key properties of 6-chloro-5-methoxypyridine-3-carbonitrile?
6-chloro-5-methoxypyridine-3-carbonitrile has a molecular weight of 168.58 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 53395594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).