ethyl 2-(chlorooxyamino)acetate

C4H8ClNO3 — CID 18800647

IUPACethyl 2-(chlorooxyamino)acetate
SMILESCCOC(=O)CNOCl
InChIInChI=1S/C4H8ClNO3/c1-2-8-4(7)3-6-9-5/h6H,2-3H2,1H3
InChIKeyVHJYJPFUNWYTOD-UHFFFAOYSA-N
MW153.56 g/mol
LogP0.22
Rot. Bonds4

About ethyl 2-(chlorooxyamino)acetate

ethyl 2-(chlorooxyamino)acetate (PubChem CID 18800647) has the molecular formula C4H8ClNO3 and a molecular weight of 153.56 g/mol. Its IUPAC name is ethyl 2-(chlorooxyamino)acetate.

Molecular Properties

Compound Nameethyl 2-(chlorooxyamino)acetate
PubChem CID18800647
Molecular FormulaC4H8ClNO3
Molecular Weight153.56 g/mol
Exact Mass153.02
IUPAC Nameethyl 2-(chlorooxyamino)acetate
SMILESCCOC(=O)CNOCl
InChIInChI=1S/C4H8ClNO3/c1-2-8-4(7)3-6-9-5/h6H,2-3H2,1H3
InChIKeyVHJYJPFUNWYTOD-UHFFFAOYSA-N
XLogP0.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.56
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-amino-2-oxoethoxy)amino]acetate
CID 112673717
ethyl 2-[(2-methylpropan-2-yl)oxyamino]acetate
CID 82723991
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
ethyl 2-(1-chloroethylamino)acetate
CID 123739956
ethyl 2-(2-chloroethylamino)acetate
CID 55302202
ethyl 2-(2-aminoethylamino)acetate;dihydrochloride
CID 74889816
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
4-O-ethyl 1-O-methyl butanedioate
CID 522068
(2-ethoxy-2-oxoethyl)carbamothioic S-acid
CID 123218548
ethyl 2-chloroacetate
CID 7751

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chlorooxyamino)acetate?
The IUPAC name of ethyl 2-(chlorooxyamino)acetate (CID 18800647) is ethyl 2-(chlorooxyamino)acetate.
What is the SMILES notation for ethyl 2-(chlorooxyamino)acetate?
The canonical SMILES for ethyl 2-(chlorooxyamino)acetate is CCOC(=O)CNOCl.
What is the InChIKey of ethyl 2-(chlorooxyamino)acetate?
The InChIKey is VHJYJPFUNWYTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO3/c1-2-8-4(7)3-6-9-5/h6H,2-3H2,1H3.
What are the key properties of ethyl 2-(chlorooxyamino)acetate?
ethyl 2-(chlorooxyamino)acetate has a molecular weight of 153.56 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chlorooxyamino)acetate is sourced from PubChem (CID 18800647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).