methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate

C12H9BrClNO5 — CID 15468384

IUPACmethyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)/C(=N\O)[C@H]1c1ccc(Br)cc1Cl
InChIInChI=1S/C12H9BrClNO5/c1-19-12(17)10-8(9(15-18)11(16)20-10)6-3-2-5(13)4-7(6)14/h2-4,8,10,18H,1H3/b15-9-/t8-,10-/m1/s1
InChIKeyNCOQRJFCFFHMKL-JZZXNBAPSA-N
MW362.56 g/mol
LogP2.11
Rot. Bonds2

About methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate

methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate (PubChem CID 15468384) has the molecular formula C12H9BrClNO5 and a molecular weight of 362.56 g/mol. Its IUPAC name is methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate
PubChem CID15468384
Molecular FormulaC12H9BrClNO5
Molecular Weight362.56 g/mol
Exact Mass360.94
IUPAC Namemethyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)/C(=N\O)[C@H]1c1ccc(Br)cc1Cl
InChIInChI=1S/C12H9BrClNO5/c1-19-12(17)10-8(9(15-18)11(16)20-10)6-3-2-5(13)4-7(6)14/h2-4,8,10,18H,1H3/b15-9-/t8-,10-/m1/s1
InChIKeyNCOQRJFCFFHMKL-JZZXNBAPSA-N
XLogP2.11
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate (CID 15468384) is methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate is COC(=O)[C@@H]1OC(=O)/C(=N\O)[C@H]1c1ccc(Br)cc1Cl.
What is the InChIKey of methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate?
The InChIKey is NCOQRJFCFFHMKL-JZZXNBAPSA-N. The full InChI is InChI=1S/C12H9BrClNO5/c1-19-12(17)10-8(9(15-18)11(16)20-10)6-3-2-5(13)4-7(6)14/h2-4,8,10,18H,1H3/b15-9-/t8-,10-/m1/s1.
What are the key properties of methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate?
methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate has a molecular weight of 362.56 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 15468384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).