(E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile

C15H15FN2O — CID 122526049

IUPAC(E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccncc1F)C(=O)C1CCCCC1
InChIInChI=1S/C15H15FN2O/c16-14-10-18-7-6-12(14)8-13(9-17)15(19)11-4-2-1-3-5-11/h6-8,10-11H,1-5H2/b13-8+
InChIKeyLHQBDPUINZCVFM-MDWZMJQESA-N
MW258.30 g/mol
LogP3.28
Rot. Bonds3

About (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile

(E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile (PubChem CID 122526049) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile
PubChem CID122526049
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name(E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccncc1F)C(=O)C1CCCCC1
InChIInChI=1S/C15H15FN2O/c16-14-10-18-7-6-12(14)8-13(9-17)15(19)11-4-2-1-3-5-11/h6-8,10-11H,1-5H2/b13-8+
InChIKeyLHQBDPUINZCVFM-MDWZMJQESA-N
XLogP3.28
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile (CID 122526049) is (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile is N#C/C(=C\c1ccncc1F)C(=O)C1CCCCC1.
What is the InChIKey of (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile?
The InChIKey is LHQBDPUINZCVFM-MDWZMJQESA-N. The full InChI is InChI=1S/C15H15FN2O/c16-14-10-18-7-6-12(14)8-13(9-17)15(19)11-4-2-1-3-5-11/h6-8,10-11H,1-5H2/b13-8+.
What are the key properties of (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile?
(E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile has a molecular weight of 258.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 122526049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).