methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate

C13H16N2O3 — CID 23273307

IUPACmethyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate
SMILESCOC(=O)/C(CC(=O)c1ccccc1)=N/N(C)C
InChIInChI=1S/C13H16N2O3/c1-15(2)14-11(13(17)18-3)9-12(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/b14-11+
InChIKeyQMXORZBOTVEBKQ-SDNWHVSQSA-N
MW248.28 g/mol
LogP1.35
Rot. Bonds5

About methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate

methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate (PubChem CID 23273307) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate
PubChem CID23273307
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate
SMILESCOC(=O)/C(CC(=O)c1ccccc1)=N/N(C)C
InChIInChI=1S/C13H16N2O3/c1-15(2)14-11(13(17)18-3)9-12(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/b14-11+
InChIKeyQMXORZBOTVEBKQ-SDNWHVSQSA-N
XLogP1.35
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (2Z)-2-[methyl-(4-nitrophenyl)hydrazinylidene]-4-oxo-4-phenylbutanoate
CID 23266805
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
(3E)-3-methoxyimino-1-phenylbutan-1-one
CID 14615206
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319
erbium;1-phenylbutane-1,3-dione
CID 175058632
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
methyl 2-(benzoylhydrazinylidene)pentanoate
CID 54248555
2-(dimethylhydrazinylidene)-1,2-diphenylethanone
CID 73182544
3-oxo-3-phenylpropanoic acid;silver
CID 87120895

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate (CID 23273307) is methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate is COC(=O)/C(CC(=O)c1ccccc1)=N/N(C)C.
What is the InChIKey of methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate?
The InChIKey is QMXORZBOTVEBKQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15(2)14-11(13(17)18-3)9-12(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/b14-11+.
What are the key properties of methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate?
methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate has a molecular weight of 248.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 23273307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).