ethyl (1Z)-N-ethoxycarbonylethanimidate

C7H13NO3 — CID 13488724

IUPACethyl (1Z)-N-ethoxycarbonylethanimidate
SMILESCCOC(=O)/N=C(/C)OCC
InChIInChI=1S/C7H13NO3/c1-4-10-6(3)8-7(9)11-5-2/h4-5H2,1-3H3/b8-6-
InChIKeyKYCDKCMASTUOPK-VURMDHGXSA-N
MW159.19 g/mol
LogP1.60
Rot. Bonds2

About ethyl (1Z)-N-ethoxycarbonylethanimidate

ethyl (1Z)-N-ethoxycarbonylethanimidate (PubChem CID 13488724) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is ethyl (1Z)-N-ethoxycarbonylethanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-ethoxycarbonylethanimidate
PubChem CID13488724
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Nameethyl (1Z)-N-ethoxycarbonylethanimidate
SMILESCCOC(=O)/N=C(/C)OCC
InChIInChI=1S/C7H13NO3/c1-4-10-6(3)8-7(9)11-5-2/h4-5H2,1-3H3/b8-6-
InChIKeyKYCDKCMASTUOPK-VURMDHGXSA-N
XLogP1.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.60
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

N-(1-chloroethylidene)urethane
CID 129784347
ethyl N-propan-2-ylidenecarbamate
CID 21326240
propyl (1E)-N-methoxycarbonylethanimidate
CID 21350809
(1-Ethoxy-ethylidene)-carbamic acid ethyl ester
CID 22392642
Ethyl N-(ethoxycarbonyl)ethanimidate
CID 54019727
ethyl N-(2-ethoxyethylidene)carbamate
CID 57031209
methyl (1E)-N-methoxycarbonylethanimidate
CID 59961054
methyl N-methoxycarbonylethanimidate
CID 73694617
[1-Ethoxy-but-ylidene]-carbamic acid ethyl ester
CID 86637971
butyl N-ethoxycarbonylethanimidate
CID 88755185
ethyl N-ethoxycarbonyl-2-methoxyacetimidate
CID 90426579
ethyl (1Z)-N-ethoxycarbonyl-2-methoxyethanimidate
CID 140655630

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-ethoxycarbonylethanimidate?
The IUPAC name of ethyl (1Z)-N-ethoxycarbonylethanimidate (CID 13488724) is ethyl (1Z)-N-ethoxycarbonylethanimidate.
What is the SMILES notation for ethyl (1Z)-N-ethoxycarbonylethanimidate?
The canonical SMILES for ethyl (1Z)-N-ethoxycarbonylethanimidate is CCOC(=O)/N=C(/C)OCC.
What is the InChIKey of ethyl (1Z)-N-ethoxycarbonylethanimidate?
The InChIKey is KYCDKCMASTUOPK-VURMDHGXSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4-10-6(3)8-7(9)11-5-2/h4-5H2,1-3H3/b8-6-.
What are the key properties of ethyl (1Z)-N-ethoxycarbonylethanimidate?
ethyl (1Z)-N-ethoxycarbonylethanimidate has a molecular weight of 159.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-ethoxycarbonylethanimidate is sourced from PubChem (CID 13488724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).