(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

C15H17NO2 — CID 2324707

IUPAC(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc(/C=C(/C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H17NO2/c1-15(2,3)14(17)12(10-16)9-11-5-7-13(18-4)8-6-11/h5-9H,1-4H3/b12-9-
InChIKeyOGLVYRPWGYOFAJ-XFXZXTDPSA-N
MW243.31 g/mol
LogP3.22
Rot. Bonds3

About (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 2324707) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID2324707
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc(/C=C(/C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H17NO2/c1-15(2,3)14(17)12(10-16)9-11-5-7-13(18-4)8-6-11/h5-9H,1-4H3/b12-9-
InChIKeyOGLVYRPWGYOFAJ-XFXZXTDPSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.22
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

(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 5221453
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
CID 1478719
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 2324707) is (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is COc1ccc(/C=C(/C#N)C(=O)C(C)(C)C)cc1.
What is the InChIKey of (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is OGLVYRPWGYOFAJ-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H17NO2/c1-15(2,3)14(17)12(10-16)9-11-5-7-13(18-4)8-6-11/h5-9H,1-4H3/b12-9-.
What are the key properties of (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 243.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 2324707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).