3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile

C13H11NO3 — CID 11736338

IUPAC3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile
SMILESCOC1=CC(=O)OC(c2cccc(C#N)c2)C1
InChIInChI=1S/C13H11NO3/c1-16-11-6-12(17-13(15)7-11)10-4-2-3-9(5-10)8-14/h2-5,7,12H,6H2,1H3
InChIKeyGHMBGJLLTRBFDW-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.08
Rot. Bonds2

About 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile

3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile (PubChem CID 11736338) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile
PubChem CID11736338
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile
SMILESCOC1=CC(=O)OC(c2cccc(C#N)c2)C1
InChIInChI=1S/C13H11NO3/c1-16-11-6-12(17-13(15)7-11)10-4-2-3-9(5-10)8-14/h2-5,7,12H,6H2,1H3
InChIKeyGHMBGJLLTRBFDW-UHFFFAOYSA-N
XLogP2.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile?
The IUPAC name of 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile (CID 11736338) is 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile.
What is the SMILES notation for 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile?
The canonical SMILES for 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile is COC1=CC(=O)OC(c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile?
The InChIKey is GHMBGJLLTRBFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-16-11-6-12(17-13(15)7-11)10-4-2-3-9(5-10)8-14/h2-5,7,12H,6H2,1H3.
What are the key properties of 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile?
3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile has a molecular weight of 229.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile is sourced from PubChem (CID 11736338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).