methyl 2-chloro-2-oxoethanimidate

C3H4ClNO2 — CID 88665877

IUPACmethyl 2-chloro-2-oxoethanimidate
SMILES[H]/N=C(\OC)C(=O)Cl
InChIInChI=1S/C3H4ClNO2/c1-7-3(5)2(4)6/h5H,1H3/b5-3-
InChIKeyLYNIKBZOIHKQTG-HYXAFXHYSA-N
MW121.52 g/mol
LogP0.38
Rot. Bonds1

About methyl 2-chloro-2-oxoethanimidate

methyl 2-chloro-2-oxoethanimidate (PubChem CID 88665877) has the molecular formula C3H4ClNO2 and a molecular weight of 121.52 g/mol. Its IUPAC name is methyl 2-chloro-2-oxoethanimidate.

Molecular Properties

Compound Namemethyl 2-chloro-2-oxoethanimidate
PubChem CID88665877
Molecular FormulaC3H4ClNO2
Molecular Weight121.52 g/mol
Exact Mass120.99
IUPAC Namemethyl 2-chloro-2-oxoethanimidate
SMILES[H]/N=C(\OC)C(=O)Cl
InChIInChI=1S/C3H4ClNO2/c1-7-3(5)2(4)6/h5H,1H3/b5-3-
InChIKeyLYNIKBZOIHKQTG-HYXAFXHYSA-N
XLogP0.38
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.52
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 2-chloro-2-oxoethanimidate?
The IUPAC name of methyl 2-chloro-2-oxoethanimidate (CID 88665877) is methyl 2-chloro-2-oxoethanimidate.
What is the SMILES notation for methyl 2-chloro-2-oxoethanimidate?
The canonical SMILES for methyl 2-chloro-2-oxoethanimidate is [H]/N=C(\OC)C(=O)Cl.
What is the InChIKey of methyl 2-chloro-2-oxoethanimidate?
The InChIKey is LYNIKBZOIHKQTG-HYXAFXHYSA-N. The full InChI is InChI=1S/C3H4ClNO2/c1-7-3(5)2(4)6/h5H,1H3/b5-3-.
What are the key properties of methyl 2-chloro-2-oxoethanimidate?
methyl 2-chloro-2-oxoethanimidate has a molecular weight of 121.52 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-oxoethanimidate is sourced from PubChem (CID 88665877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).