(2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile

C16H19NO — CID 69451505

IUPAC(2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile
SMILESCCc1ccc(/C=C(/C#N)C(=O)CC(C)C)cc1
InChIInChI=1S/C16H19NO/c1-4-13-5-7-14(8-6-13)10-15(11-17)16(18)9-12(2)3/h5-8,10,12H,4,9H2,1-3H3/b15-10-
InChIKeyLIYCOCYZOAHKNW-GDNBJRDFSA-N
MW241.33 g/mol
LogP3.77
Rot. Bonds5

About (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile

(2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile (PubChem CID 69451505) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile
PubChem CID69451505
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile
SMILESCCc1ccc(/C=C(/C#N)C(=O)CC(C)C)cc1
InChIInChI=1S/C16H19NO/c1-4-13-5-7-14(8-6-13)10-15(11-17)16(18)9-12(2)3/h5-8,10,12H,4,9H2,1-3H3/b15-10-
InChIKeyLIYCOCYZOAHKNW-GDNBJRDFSA-N
XLogP3.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(Z)-2-cyano-3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 2713943
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713671
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537471
(E)-2-cyano-3-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 57390634

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile?
The IUPAC name of (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile (CID 69451505) is (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile.
What is the SMILES notation for (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile?
The canonical SMILES for (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile is CCc1ccc(/C=C(/C#N)C(=O)CC(C)C)cc1.
What is the InChIKey of (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile?
The InChIKey is LIYCOCYZOAHKNW-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H19NO/c1-4-13-5-7-14(8-6-13)10-15(11-17)16(18)9-12(2)3/h5-8,10,12H,4,9H2,1-3H3/b15-10-.
What are the key properties of (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile?
(2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile has a molecular weight of 241.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile is sourced from PubChem (CID 69451505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).