2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile

C16H18N2O — CID 123480991

IUPAC2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)C(=O)C2CCCCC2)ccn1
InChIInChI=1S/C16H18N2O/c1-12-9-13(7-8-18-12)10-15(11-17)16(19)14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3
InChIKeyFIPUMCCEJCMDGM-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.45
Rot. Bonds3

About 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile

2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile (PubChem CID 123480991) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile
PubChem CID123480991
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)C(=O)C2CCCCC2)ccn1
InChIInChI=1S/C16H18N2O/c1-12-9-13(7-8-18-12)10-15(11-17)16(19)14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3
InChIKeyFIPUMCCEJCMDGM-UHFFFAOYSA-N
XLogP3.45
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.45
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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Related Compounds

(E)-2-(cyclohexanecarbonyl)-3-(2-methylpyrimidin-4-yl)prop-2-enenitrile
CID 122525907
(E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile
CID 122525967
(E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile
CID 122526131
(E)-2-(cyclohexanecarbonyl)-3-(3-fluoro-4-pyridinyl)prop-2-enenitrile
CID 122526049
2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 123906623
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 1193371
(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 883185
(Z)-2-fluoro-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 118346776
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 733849
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7040869
(E)-2-cyano-N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 2688597
(E)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile?
The IUPAC name of 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile (CID 123480991) is 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile is Cc1cc(C=C(C#N)C(=O)C2CCCCC2)ccn1.
What is the InChIKey of 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile?
The InChIKey is FIPUMCCEJCMDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-12-9-13(7-8-18-12)10-15(11-17)16(19)14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3.
What are the key properties of 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile?
2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile has a molecular weight of 254.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyl)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 123480991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).