6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C15H19ClN2O — CID 911449

IUPAC6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)Cc1nc(Cl)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C15H19ClN2O/c1-9(2)5-13-12-8-19-15(3,4)6-10(12)11(7-17)14(16)18-13/h9H,5-6,8H2,1-4H3
InChIKeyOVYOGGOEOZNTMY-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.66
Rot. Bonds2

About 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 911449) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID911449
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)Cc1nc(Cl)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C15H19ClN2O/c1-9(2)5-13-12-8-19-15(3,4)6-10(12)11(7-17)14(16)18-13/h9H,5-6,8H2,1-4H3
InChIKeyOVYOGGOEOZNTMY-UHFFFAOYSA-N
XLogP3.66
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.66
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 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 911449) is 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)Cc1nc(Cl)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is OVYOGGOEOZNTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-9(2)5-13-12-8-19-15(3,4)6-10(12)11(7-17)14(16)18-13/h9H,5-6,8H2,1-4H3.
What are the key properties of 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 278.78 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3-dimethyl-8-(2-methylpropyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 911449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).