2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C12H13ClN2O — CID 4267450

IUPAC2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCCC1(C)Cc2nc(Cl)c(C#N)cc2CO1
InChIInChI=1S/C12H13ClN2O/c1-3-12(2)5-10-9(7-16-12)4-8(6-14)11(13)15-10/h4H,3,5,7H2,1-2H3
InChIKeyXUHWEPPDKKDMRE-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.85
Rot. Bonds1

About 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 4267450) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID4267450
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCCC1(C)Cc2nc(Cl)c(C#N)cc2CO1
InChIInChI=1S/C12H13ClN2O/c1-3-12(2)5-10-9(7-16-12)4-8(6-14)11(13)15-10/h4H,3,5,7H2,1-2H3
InChIKeyXUHWEPPDKKDMRE-UHFFFAOYSA-N
XLogP2.85
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-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 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 4267450) is 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is CCC1(C)Cc2nc(Cl)c(C#N)cc2CO1.
What is the InChIKey of 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is XUHWEPPDKKDMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-12(2)5-10-9(7-16-12)4-8(6-14)11(13)15-10/h4H,3,5,7H2,1-2H3.
What are the key properties of 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 4267450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).