5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile

C16H14N2O — CID 70153443

IUPAC5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile
SMILESC/C=C/COc1ccc(-c2ccc(C#N)nc2)cc1
InChIInChI=1S/C16H14N2O/c1-2-3-10-19-16-8-5-13(6-9-16)14-4-7-15(11-17)18-12-14/h2-9,12H,10H2,1H3/b3-2+
InChIKeyQHUFIRJDBREVSF-NSCUHMNNSA-N
MW250.30 g/mol
LogP3.58
Rot. Bonds4

About 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile

5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile (PubChem CID 70153443) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile
PubChem CID70153443
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile
SMILESC/C=C/COc1ccc(-c2ccc(C#N)nc2)cc1
InChIInChI=1S/C16H14N2O/c1-2-3-10-19-16-8-5-13(6-9-16)14-4-7-15(11-17)18-12-14/h2-9,12H,10H2,1H3/b3-2+
InChIKeyQHUFIRJDBREVSF-NSCUHMNNSA-N
XLogP3.58
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile (CID 70153443) is 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile is C/C=C/COc1ccc(-c2ccc(C#N)nc2)cc1.
What is the InChIKey of 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile?
The InChIKey is QHUFIRJDBREVSF-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-3-10-19-16-8-5-13(6-9-16)14-4-7-15(11-17)18-12-14/h2-9,12H,10H2,1H3/b3-2+.
What are the key properties of 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile?
5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 70153443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).