2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

C16H11F3N2O — CID 3489042

IUPAC2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESC=CCn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O
InChIInChI=1S/C16H11F3N2O/c1-2-6-21-10-13(7-12(9-20)15(21)22)11-4-3-5-14(8-11)16(17,18)19/h2-5,7-8,10H,1,6H2
InChIKeyKKYSQNYKQHCQME-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.59
Rot. Bonds3

About 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (PubChem CID 3489042) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
PubChem CID3489042
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESC=CCn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O
InChIInChI=1S/C16H11F3N2O/c1-2-6-21-10-13(7-12(9-20)15(21)22)11-4-3-5-14(8-11)16(17,18)19/h2-5,7-8,10H,1,6H2
InChIKeyKKYSQNYKQHCQME-UHFFFAOYSA-N
XLogP3.59
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile
CID 1487453
3-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}benzonitrile
CID 2746452
1-(3-Methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile
CID 59391336
(E)-N-hydroxy-3-[2-oxo-1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]pyridin-3-yl]prop-2-enamide
CID 89001942
1-Methyl-2-oxo-5-phenyl-1,2-dihydro-3-pyridinecarbonitrile
CID 1479104
2-Oxo-4-(4-phenylpiperidin-1-yl)-1-(4,4,4-trifluorobutyl)pyridine-3-carbonitrile
CID 118714746
1-(Cyclopropylmethyl)-2-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 118714752
1-Methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-3-pyridinecarbonitrile
CID 3746304
1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 60188103
1,2-Dihydro-1-(3-methylbutyl)-2-oxo-4-phenyl-3-pyridinecarbonitrile
CID 66612837
1-Allyl-2-oxo-5-phenyl-1,2-dihydro-3-pyridinecarbonitrile
CID 3788407
1-Methyl-2-oxo-4-phenyl-1,2-dihydro-3-pyridinecarbonitrile
CID 1484469

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (CID 3489042) is 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is C=CCn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O.
What is the InChIKey of 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The InChIKey is KKYSQNYKQHCQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c1-2-6-21-10-13(7-12(9-20)15(21)22)11-4-3-5-14(8-11)16(17,18)19/h2-5,7-8,10H,1,6H2.
What are the key properties of 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 304.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-prop-2-enyl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3489042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).