(1Z)-N-methoxycarbonylethanimidate

C4H6NO3- — CID 54723605

IUPAC(1Z)-N-methoxycarbonylethanimidate
SMILESCOC(=O)/N=C(/C)[O-]
InChIInChI=1S/C4H7NO3/c1-3(6)5-4(7)8-2/h1-2H3,(H,5,6,7)/p-1
InChIKeyNWXPCXZSHMVPFK-UHFFFAOYSA-M
MW116.10 g/mol
LogP-0.47
Rot. Bonds

About (1Z)-N-methoxycarbonylethanimidate

(1Z)-N-methoxycarbonylethanimidate (PubChem CID 54723605) has the molecular formula C4H6NO3- and a molecular weight of 116.10 g/mol. Its IUPAC name is (1Z)-N-methoxycarbonylethanimidate.

Molecular Properties

Compound Name(1Z)-N-methoxycarbonylethanimidate
PubChem CID54723605
Molecular FormulaC4H6NO3-
Molecular Weight116.10 g/mol
Exact Mass116.04
IUPAC Name(1Z)-N-methoxycarbonylethanimidate
SMILESCOC(=O)/N=C(/C)[O-]
InChIInChI=1S/C4H7NO3/c1-3(6)5-4(7)8-2/h1-2H3,(H,5,6,7)/p-1
InChIKeyNWXPCXZSHMVPFK-UHFFFAOYSA-M
XLogP-0.47
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.10
LogP ≤ 5-0.47
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

ethyl (1Z)-N-ethoxycarbonylethanimidate
CID 13488724
methyl (1Z)-N-methoxycarbonylpropanimidate
CID 13352858
O-methyl-N-(1-chloroethylidene)-urethane
CID 129784313
propyl (1E)-N-methoxycarbonylethanimidate
CID 21350809
(1-Ethoxy-ethylidene)-carbamic acid ethyl ester
CID 22392642
Ethyl N-(ethoxycarbonyl)ethanimidate
CID 54019727
methyl (1E)-N-methoxycarbonylethanimidate
CID 59961054
methyl N-methoxycarbonylethanimidate
CID 73694617
methyl N-methoxycarbonylethanimidate;vanadium
CID 161393286
methyl (1Z)-N-methoxycarbonylethanimidate
CID 20670366
propyl N-methoxycarbonylethanimidate
CID 73771342

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-methoxycarbonylethanimidate?
The IUPAC name of (1Z)-N-methoxycarbonylethanimidate (CID 54723605) is (1Z)-N-methoxycarbonylethanimidate.
What is the SMILES notation for (1Z)-N-methoxycarbonylethanimidate?
The canonical SMILES for (1Z)-N-methoxycarbonylethanimidate is COC(=O)/N=C(/C)[O-].
What is the InChIKey of (1Z)-N-methoxycarbonylethanimidate?
The InChIKey is NWXPCXZSHMVPFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO3/c1-3(6)5-4(7)8-2/h1-2H3,(H,5,6,7)/p-1.
What are the key properties of (1Z)-N-methoxycarbonylethanimidate?
(1Z)-N-methoxycarbonylethanimidate has a molecular weight of 116.10 g/mol, XLogP of -0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-methoxycarbonylethanimidate is sourced from PubChem (CID 54723605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).