2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile

C12H13ClN2O — CID 139464744

IUPAC2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile
SMILESCC[C@@]1(c2cc(C#N)cc(Cl)n2)CCOC1
InChIInChI=1S/C12H13ClN2O/c1-2-12(3-4-16-8-12)10-5-9(7-14)6-11(13)15-10/h5-6H,2-4,8H2,1H3/t12-/m1/s1
InChIKeyJEXBODJBCAFCRW-GFCCVEGCSA-N
MW236.70 g/mol
LogP2.67
Rot. Bonds2

About 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile

2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile (PubChem CID 139464744) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile
PubChem CID139464744
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile
SMILESCC[C@@]1(c2cc(C#N)cc(Cl)n2)CCOC1
InChIInChI=1S/C12H13ClN2O/c1-2-12(3-4-16-8-12)10-5-9(7-14)6-11(13)15-10/h5-6H,2-4,8H2,1H3/t12-/m1/s1
InChIKeyJEXBODJBCAFCRW-GFCCVEGCSA-N
XLogP2.67
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-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 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile (CID 139464744) is 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile is CC[C@@]1(c2cc(C#N)cc(Cl)n2)CCOC1.
What is the InChIKey of 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile?
The InChIKey is JEXBODJBCAFCRW-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-12(3-4-16-8-12)10-5-9(7-14)6-11(13)15-10/h5-6H,2-4,8H2,1H3/t12-/m1/s1.
What are the key properties of 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile?
2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3S)-3-ethyloxolan-3-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 139464744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).