(2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile

C13H13NO2 — CID 155462415

IUPAC(2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile
SMILESCO/C(=C(\C#N)C(C)=O)c1ccccc1C
InChIInChI=1S/C13H13NO2/c1-9-6-4-5-7-11(9)13(16-3)12(8-14)10(2)15/h4-7H,1-3H3/b13-12+
InChIKeyNNGOHPVIOMJHIG-OUKQBFOZSA-N
MW215.25 g/mol
LogP2.47
Rot. Bonds3

About (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile

(2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile (PubChem CID 155462415) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile
PubChem CID155462415
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile
SMILESCO/C(=C(\C#N)C(C)=O)c1ccccc1C
InChIInChI=1S/C13H13NO2/c1-9-6-4-5-7-11(9)13(16-3)12(8-14)10(2)15/h4-7H,1-3H3/b13-12+
InChIKeyNNGOHPVIOMJHIG-OUKQBFOZSA-N
XLogP2.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile (CID 155462415) is (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile is CO/C(=C(\C#N)C(C)=O)c1ccccc1C.
What is the InChIKey of (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile?
The InChIKey is NNGOHPVIOMJHIG-OUKQBFOZSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-6-4-5-7-11(9)13(16-3)12(8-14)10(2)15/h4-7H,1-3H3/b13-12+.
What are the key properties of (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile?
(2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile has a molecular weight of 215.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[methoxy-(2-methylphenyl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 155462415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).