3-methoxyimino-2-(4-methoxyphenyl)butanenitrile

C12H14N2O2 — CID 135039925

IUPAC3-methoxyimino-2-(4-methoxyphenyl)butanenitrile
SMILESCON=C(C)C(C#N)c1ccc(OC)cc1
InChIInChI=1S/C12H14N2O2/c1-9(14-16-3)12(8-13)10-4-6-11(15-2)7-5-10/h4-7,12H,1-3H3
InChIKeyVCQRUPPBCHUEHZ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.32
Rot. Bonds4

About 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile

3-methoxyimino-2-(4-methoxyphenyl)butanenitrile (PubChem CID 135039925) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name3-methoxyimino-2-(4-methoxyphenyl)butanenitrile
PubChem CID135039925
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-methoxyimino-2-(4-methoxyphenyl)butanenitrile
SMILESCON=C(C)C(C#N)c1ccc(OC)cc1
InChIInChI=1S/C12H14N2O2/c1-9(14-16-3)12(8-13)10-4-6-11(15-2)7-5-10/h4-7,12H,1-3H3
InChIKeyVCQRUPPBCHUEHZ-UHFFFAOYSA-N
XLogP2.32
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 103163886
2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55130827
(3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile
CID 24814561
4-cycloheptyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 114457994
2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 55047712
2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 114022657
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
2-(N-hydroxy-4-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 11460297

Frequently Asked Questions

What is the IUPAC name of 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile?
The IUPAC name of 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile (CID 135039925) is 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile.
What is the SMILES notation for 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile?
The canonical SMILES for 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile is CON=C(C)C(C#N)c1ccc(OC)cc1.
What is the InChIKey of 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile?
The InChIKey is VCQRUPPBCHUEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(14-16-3)12(8-13)10-4-6-11(15-2)7-5-10/h4-7,12H,1-3H3.
What are the key properties of 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile?
3-methoxyimino-2-(4-methoxyphenyl)butanenitrile has a molecular weight of 218.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyimino-2-(4-methoxyphenyl)butanenitrile is sourced from PubChem (CID 135039925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).