methyl (1E)-N-methoxycarbonylethanimidate

C5H9NO3 — CID 59961054

IUPACmethyl (1E)-N-methoxycarbonylethanimidate
SMILESCOC(=O)/N=C(\C)OC
InChIInChI=1S/C5H9NO3/c1-4(8-2)6-5(7)9-3/h1-3H3/b6-4+
InChIKeyWZWRLKHEOADUNI-GQCTYLIASA-N
MW131.13 g/mol
LogP0.82
Rot. Bonds

About methyl (1E)-N-methoxycarbonylethanimidate

methyl (1E)-N-methoxycarbonylethanimidate (PubChem CID 59961054) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is methyl (1E)-N-methoxycarbonylethanimidate.

Molecular Properties

Compound Namemethyl (1E)-N-methoxycarbonylethanimidate
PubChem CID59961054
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Namemethyl (1E)-N-methoxycarbonylethanimidate
SMILESCOC(=O)/N=C(\C)OC
InChIInChI=1S/C5H9NO3/c1-4(8-2)6-5(7)9-3/h1-3H3/b6-4+
InChIKeyWZWRLKHEOADUNI-GQCTYLIASA-N
XLogP0.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.82
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'}

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Related Compounds

1-Methoxyethanimine, N-acetyl-
CID 538714
ethyl (1Z)-N-ethoxycarbonylethanimidate
CID 13488724
methyl (1Z)-N-methoxycarbonylpropanimidate
CID 13352858
propyl (1E)-N-methoxycarbonylethanimidate
CID 21350809
(1-Ethoxy-ethylidene)-carbamic acid ethyl ester
CID 22392642
Ethyl N-(ethoxycarbonyl)ethanimidate
CID 54019727
methyl N-propan-2-ylidenecarbamate
CID 57920466
methyl N-methoxycarbonylethanimidate
CID 73694617
methyl N-methoxycarbonylethanimidate;vanadium
CID 161393286
methyl (1Z)-N-methoxycarbonylethanimidate
CID 20670366
(1Z)-N-methoxycarbonylethanimidate
CID 54723605
propyl N-methoxycarbonylethanimidate
CID 73771342

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-methoxycarbonylethanimidate?
The IUPAC name of methyl (1E)-N-methoxycarbonylethanimidate (CID 59961054) is methyl (1E)-N-methoxycarbonylethanimidate.
What is the SMILES notation for methyl (1E)-N-methoxycarbonylethanimidate?
The canonical SMILES for methyl (1E)-N-methoxycarbonylethanimidate is COC(=O)/N=C(\C)OC.
What is the InChIKey of methyl (1E)-N-methoxycarbonylethanimidate?
The InChIKey is WZWRLKHEOADUNI-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(8-2)6-5(7)9-3/h1-3H3/b6-4+.
What are the key properties of methyl (1E)-N-methoxycarbonylethanimidate?
methyl (1E)-N-methoxycarbonylethanimidate has a molecular weight of 131.13 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-methoxycarbonylethanimidate is sourced from PubChem (CID 59961054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).