ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate

C8H12ClNO5 — CID 12821114

IUPACethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N\O)C1(CCl)OCCO1
InChIInChI=1S/C8H12ClNO5/c1-2-13-7(11)6(10-12)8(5-9)14-3-4-15-8/h12H,2-5H2,1H3/b10-6+
InChIKeyMGIHGECFPVVJPS-UXBLZVDNSA-N
MW237.64 g/mol
LogP0.36
Rot. Bonds4

About ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate

ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate (PubChem CID 12821114) has the molecular formula C8H12ClNO5 and a molecular weight of 237.64 g/mol. Its IUPAC name is ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate
PubChem CID12821114
Molecular FormulaC8H12ClNO5
Molecular Weight237.64 g/mol
Exact Mass237.04
IUPAC Nameethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N\O)C1(CCl)OCCO1
InChIInChI=1S/C8H12ClNO5/c1-2-13-7(11)6(10-12)8(5-9)14-3-4-15-8/h12H,2-5H2,1H3/b10-6+
InChIKeyMGIHGECFPVVJPS-UXBLZVDNSA-N
XLogP0.36
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-hydroxyimino-2-(1-methylcyclopropyl)acetate
CID 134854762
ethyl 2-hydroxyiminopropanoate
CID 6399798
acetic acid;diethyl 2-hydroxyiminopropanedioate
CID 6400145
ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 14050529
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
ethyl 2-oxopropanoate;nitrous acid
CID 174912891
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl (2Z)-2-hydroxyimino-3-methylbut-3-enoate
CID 134961994
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate
CID 134937672
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
CID 159370772
CID 159370772

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate?
The IUPAC name of ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate (CID 12821114) is ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate.
What is the SMILES notation for ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate?
The canonical SMILES for ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate is CCOC(=O)/C(=N\O)C1(CCl)OCCO1.
What is the InChIKey of ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate?
The InChIKey is MGIHGECFPVVJPS-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H12ClNO5/c1-2-13-7(11)6(10-12)8(5-9)14-3-4-15-8/h12H,2-5H2,1H3/b10-6+.
What are the key properties of ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate?
ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate has a molecular weight of 237.64 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate is sourced from PubChem (CID 12821114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).