3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile

C14H14N2O2 — CID 14355226

IUPAC3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile
SMILESN#CC12CCCCN1C(=O)OC2c1ccccc1
InChIInChI=1S/C14H14N2O2/c15-10-14-8-4-5-9-16(14)13(17)18-12(14)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2
InChIKeyQMIIPDXKMYMGIK-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.63
Rot. Bonds1

About 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile

3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile (PubChem CID 14355226) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile.

Molecular Properties

Compound Name3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile
PubChem CID14355226
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile
SMILESN#CC12CCCCN1C(=O)OC2c1ccccc1
InChIInChI=1S/C14H14N2O2/c15-10-14-8-4-5-9-16(14)13(17)18-12(14)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2
InChIKeyQMIIPDXKMYMGIK-UHFFFAOYSA-N
XLogP2.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile?
The IUPAC name of 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile (CID 14355226) is 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile.
What is the SMILES notation for 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile?
The canonical SMILES for 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile is N#CC12CCCCN1C(=O)OC2c1ccccc1.
What is the InChIKey of 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile?
The InChIKey is QMIIPDXKMYMGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-10-14-8-4-5-9-16(14)13(17)18-12(14)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2.
What are the key properties of 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile?
3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile is sourced from PubChem (CID 14355226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).