8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

C17H15ClN2O2 — CID 657750

IUPAC8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1
InChIInChI=1S/C17H15ClN2O2/c1-17(2)7-11-12(8-19)16(21)20-15(13(11)9-22-17)10-5-3-4-6-14(10)18/h3-6H,7,9H2,1-2H3,(H,20,21)
InChIKeyXXVOJERVSUKDTL-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.42
Rot. Bonds1

About 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 657750) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID657750
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1
InChIInChI=1S/C17H15ClN2O2/c1-17(2)7-11-12(8-19)16(21)20-15(13(11)9-22-17)10-5-3-4-6-14(10)18/h3-6H,7,9H2,1-2H3,(H,20,21)
InChIKeyXXVOJERVSUKDTL-UHFFFAOYSA-N
XLogP3.42
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (CID 657750) is 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1.
What is the InChIKey of 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is XXVOJERVSUKDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-17(2)7-11-12(8-19)16(21)20-15(13(11)9-22-17)10-5-3-4-6-14(10)18/h3-6H,7,9H2,1-2H3,(H,20,21).
What are the key properties of 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 314.77 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 657750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).