3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

C17H16N2O2 — CID 645645

IUPAC3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CO1
InChIInChI=1S/C17H16N2O2/c1-17(2)8-12-13(9-18)16(20)19-15(14(12)10-21-17)11-6-4-3-5-7-11/h3-7H,8,10H2,1-2H3,(H,19,20)
InChIKeyBPMAVTHRQBBTNZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.76
Rot. Bonds1

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

3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 645645) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID645645
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CO1
InChIInChI=1S/C17H16N2O2/c1-17(2)8-12-13(9-18)16(20)19-15(14(12)10-21-17)11-6-4-3-5-7-11/h3-7H,8,10H2,1-2H3,(H,19,20)
InChIKeyBPMAVTHRQBBTNZ-UHFFFAOYSA-N
XLogP2.76
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (CID 645645) is 3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CO1.
What is the InChIKey of 3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is BPMAVTHRQBBTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-17(2)8-12-13(9-18)16(20)19-15(14(12)10-21-17)11-6-4-3-5-7-11/h3-7H,8,10H2,1-2H3,(H,19,20).
What are the key properties of 3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-oxo-8-phenyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 645645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).