4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile

C16H13NO2 — CID 67743958

IUPAC4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile
SMILESCC#CCC1=C(c2ccc(C#N)cc2)CCOC1=O
InChIInChI=1S/C16H13NO2/c1-2-3-4-15-14(9-10-19-16(15)18)13-7-5-12(11-17)6-8-13/h5-8H,4,9-10H2,1H3
InChIKeyOEEWKTAJHAVOFS-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.67
Rot. Bonds2

About 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile

4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile (PubChem CID 67743958) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile
PubChem CID67743958
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile
SMILESCC#CCC1=C(c2ccc(C#N)cc2)CCOC1=O
InChIInChI=1S/C16H13NO2/c1-2-3-4-15-14(9-10-19-16(15)18)13-7-5-12(11-17)6-8-13/h5-8H,4,9-10H2,1H3
InChIKeyOEEWKTAJHAVOFS-UHFFFAOYSA-N
XLogP2.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile?
The IUPAC name of 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile (CID 67743958) is 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile.
What is the SMILES notation for 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile?
The canonical SMILES for 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile is CC#CCC1=C(c2ccc(C#N)cc2)CCOC1=O.
What is the InChIKey of 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile?
The InChIKey is OEEWKTAJHAVOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-2-3-4-15-14(9-10-19-16(15)18)13-7-5-12(11-17)6-8-13/h5-8H,4,9-10H2,1H3.
What are the key properties of 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile?
4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile has a molecular weight of 251.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-but-2-ynyl-6-oxo-2,3-dihydropyran-4-yl)benzonitrile is sourced from PubChem (CID 67743958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).