methyl N-acetylethanimidate

C5H9NO2 — CID 538714

IUPACmethyl N-acetylethanimidate
SMILESCO/C(C)=N/C(C)=O
InChIInChI=1S/C5H9NO2/c1-4(7)6-5(2)8-3/h1-3H3/b6-5+
InChIKeyCXWBRDHRHGQVGY-AATRIKPKSA-N
MW115.13 g/mol
LogP0.60
Rot. Bonds

About methyl N-acetylethanimidate

methyl N-acetylethanimidate (PubChem CID 538714) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is methyl N-acetylethanimidate.

Molecular Properties

Compound Namemethyl N-acetylethanimidate
PubChem CID538714
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namemethyl N-acetylethanimidate
SMILESCO/C(C)=N/C(C)=O
InChIInChI=1S/C5H9NO2/c1-4(7)6-5(2)8-3/h1-3H3/b6-5+
InChIKeyCXWBRDHRHGQVGY-AATRIKPKSA-N
XLogP0.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-acetylethanimidate?
The IUPAC name of methyl N-acetylethanimidate (CID 538714) is methyl N-acetylethanimidate.
What is the SMILES notation for methyl N-acetylethanimidate?
The canonical SMILES for methyl N-acetylethanimidate is CO/C(C)=N/C(C)=O.
What is the InChIKey of methyl N-acetylethanimidate?
The InChIKey is CXWBRDHRHGQVGY-AATRIKPKSA-N. The full InChI is InChI=1S/C5H9NO2/c1-4(7)6-5(2)8-3/h1-3H3/b6-5+.
What are the key properties of methyl N-acetylethanimidate?
methyl N-acetylethanimidate has a molecular weight of 115.13 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-acetylethanimidate is sourced from PubChem (CID 538714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).