(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile

C14H15NO2 — CID 47241601

IUPAC(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)C(C)C)cc1
InChIInChI=1S/C14H15NO2/c1-10(2)14(16)12(9-15)8-11-4-6-13(17-3)7-5-11/h4-8,10H,1-3H3/b12-8+
InChIKeyFEOWWNUMZAJUAC-XYOKQWHBSA-N
MW229.28 g/mol
LogP2.83
Rot. Bonds4

About (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile

(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 47241601) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
PubChem CID47241601
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)C(C)C)cc1
InChIInChI=1S/C14H15NO2/c1-10(2)14(16)12(9-15)8-11-4-6-13(17-3)7-5-11/h4-8,10H,1-3H3/b12-8+
InChIKeyFEOWWNUMZAJUAC-XYOKQWHBSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.83
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

4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
CID 76865709
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47046260
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884636

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile (CID 47241601) is (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile is COc1ccc(/C=C(\C#N)C(=O)C(C)C)cc1.
What is the InChIKey of (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is FEOWWNUMZAJUAC-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10(2)14(16)12(9-15)8-11-4-6-13(17-3)7-5-11/h4-8,10H,1-3H3/b12-8+.
What are the key properties of (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 229.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 47241601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).