phenyl N-ethenyl-2-methylidene-3-oxobutanimidate

C13H13NO2 — CID 143860772

IUPACphenyl N-ethenyl-2-methylidene-3-oxobutanimidate
SMILESC=C/N=C(/Oc1ccccc1)C(=C)C(C)=O
InChIInChI=1S/C13H13NO2/c1-4-14-13(10(2)11(3)15)16-12-8-6-5-7-9-12/h4-9H,1-2H2,3H3/b14-13+
InChIKeyQGZYVWFIVDAERK-BUHFOSPRSA-N
MW215.25 g/mol
LogP2.75
Rot. Bonds4

About phenyl N-ethenyl-2-methylidene-3-oxobutanimidate

phenyl N-ethenyl-2-methylidene-3-oxobutanimidate (PubChem CID 143860772) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is phenyl N-ethenyl-2-methylidene-3-oxobutanimidate.

Molecular Properties

Compound Namephenyl N-ethenyl-2-methylidene-3-oxobutanimidate
PubChem CID143860772
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namephenyl N-ethenyl-2-methylidene-3-oxobutanimidate
SMILESC=C/N=C(/Oc1ccccc1)C(=C)C(C)=O
InChIInChI=1S/C13H13NO2/c1-4-14-13(10(2)11(3)15)16-12-8-6-5-7-9-12/h4-9H,1-2H2,3H3/b14-13+
InChIKeyQGZYVWFIVDAERK-BUHFOSPRSA-N
XLogP2.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-ethenyl-2-methylidene-3-oxobutanimidate?
The IUPAC name of phenyl N-ethenyl-2-methylidene-3-oxobutanimidate (CID 143860772) is phenyl N-ethenyl-2-methylidene-3-oxobutanimidate.
What is the SMILES notation for phenyl N-ethenyl-2-methylidene-3-oxobutanimidate?
The canonical SMILES for phenyl N-ethenyl-2-methylidene-3-oxobutanimidate is C=C/N=C(/Oc1ccccc1)C(=C)C(C)=O.
What is the InChIKey of phenyl N-ethenyl-2-methylidene-3-oxobutanimidate?
The InChIKey is QGZYVWFIVDAERK-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H13NO2/c1-4-14-13(10(2)11(3)15)16-12-8-6-5-7-9-12/h4-9H,1-2H2,3H3/b14-13+.
What are the key properties of phenyl N-ethenyl-2-methylidene-3-oxobutanimidate?
phenyl N-ethenyl-2-methylidene-3-oxobutanimidate has a molecular weight of 215.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-ethenyl-2-methylidene-3-oxobutanimidate is sourced from PubChem (CID 143860772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).