2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile

C13H11NO3 — CID 65341167

IUPAC2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile
SMILESCOc1ccc(C2CC(=O)C=CO2)cc1C#N
InChIInChI=1S/C13H11NO3/c1-16-12-3-2-9(6-10(12)8-14)13-7-11(15)4-5-17-13/h2-6,13H,7H2,1H3
InChIKeyCJHNALFSCFZALF-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.11
Rot. Bonds2

About 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile

2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile (PubChem CID 65341167) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile
PubChem CID65341167
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile
SMILESCOc1ccc(C2CC(=O)C=CO2)cc1C#N
InChIInChI=1S/C13H11NO3/c1-16-12-3-2-9(6-10(12)8-14)13-7-11(15)4-5-17-13/h2-6,13H,7H2,1H3
InChIKeyCJHNALFSCFZALF-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile?
The IUPAC name of 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile (CID 65341167) is 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile is COc1ccc(C2CC(=O)C=CO2)cc1C#N.
What is the InChIKey of 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile?
The InChIKey is CJHNALFSCFZALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-16-12-3-2-9(6-10(12)8-14)13-7-11(15)4-5-17-13/h2-6,13H,7H2,1H3.
What are the key properties of 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile?
2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile has a molecular weight of 229.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile is sourced from PubChem (CID 65341167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).