ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate

C13H13BrN2O4 — CID 18650789

IUPACethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=N/OC)c2cc(Br)ccc21
InChIInChI=1S/C13H13BrN2O4/c1-3-20-11(17)7-16-10-5-4-8(14)6-9(10)12(13(16)18)15-19-2/h4-6H,3,7H2,1-2H3/b15-12+
InChIKeyFMOGQNVELRSRJG-NTCAYCPXSA-N
MW341.16 g/mol
LogP1.71
Rot. Bonds4

About ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate

ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate (PubChem CID 18650789) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate
PubChem CID18650789
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Nameethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=N/OC)c2cc(Br)ccc21
InChIInChI=1S/C13H13BrN2O4/c1-3-20-11(17)7-16-10-5-4-8(14)6-9(10)12(13(16)18)15-19-2/h4-6H,3,7H2,1-2H3/b15-12+
InChIKeyFMOGQNVELRSRJG-NTCAYCPXSA-N
XLogP1.71
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate (CID 18650789) is ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate is CCOC(=O)CN1C(=O)/C(=N/OC)c2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate?
The InChIKey is FMOGQNVELRSRJG-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-3-20-11(17)7-16-10-5-4-8(14)6-9(10)12(13(16)18)15-19-2/h4-6H,3,7H2,1-2H3/b15-12+.
What are the key properties of ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate?
ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate has a molecular weight of 341.16 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 18650789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).