4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile

C16H14N2O2 — CID 82150658

IUPAC4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile
SMILESC=CCOc1cccn(Cc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C16H14N2O2/c1-2-10-20-15-4-3-9-18(16(15)19)12-14-7-5-13(11-17)6-8-14/h2-9H,1,10,12H2
InChIKeyLPEMMIIOTXGZRH-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.33
Rot. Bonds5

About 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile

4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile (PubChem CID 82150658) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile
PubChem CID82150658
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile
SMILESC=CCOc1cccn(Cc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C16H14N2O2/c1-2-10-20-15-4-3-9-18(16(15)19)12-14-7-5-13(11-17)6-8-14/h2-9H,1,10,12H2
InChIKeyLPEMMIIOTXGZRH-UHFFFAOYSA-N
XLogP2.33
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 82150670
2-(2-oxo-3-prop-2-enoxy-1-pyridinyl)acetonitrile
CID 82143634
1-(2-hydroxyethyl)-3-prop-2-enoxypyridin-2-one
CID 82150726
1-(2-aminobutyl)-3-prop-2-enoxypyridin-2-one
CID 82144040
3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
CID 82150610
4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71142076
1-[(4-aminophenyl)methyl]-3-pentoxypyridin-2-one
CID 82056239
4-[(2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
CID 55219191
3-[4-[(3-hydroxy-2-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71142060
1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one
CID 82151500
1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 112731665
3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71655659

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile?
The IUPAC name of 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile (CID 82150658) is 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile is C=CCOc1cccn(Cc2ccc(C#N)cc2)c1=O.
What is the InChIKey of 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile?
The InChIKey is LPEMMIIOTXGZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-2-10-20-15-4-3-9-18(16(15)19)12-14-7-5-13(11-17)6-8-14/h2-9H,1,10,12H2.
What are the key properties of 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile?
4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 82150658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).