ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate

C13H13NO4 — CID 10444632

IUPACethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2/C1=N\OC
InChIInChI=1S/C13H13NO4/c1-3-18-13(16)10-11(14-17-2)8-6-4-5-7-9(8)12(10)15/h4-7,10H,3H2,1-2H3/b14-11+
InChIKeyGMGXQWXPUXZWPV-SDNWHVSQSA-N
MW247.25 g/mol
LogP1.41
Rot. Bonds3

About ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate

ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate (PubChem CID 10444632) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate
PubChem CID10444632
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2/C1=N\OC
InChIInChI=1S/C13H13NO4/c1-3-18-13(16)10-11(14-17-2)8-6-4-5-7-9(8)12(10)15/h4-7,10H,3H2,1-2H3/b14-11+
InChIKeyGMGXQWXPUXZWPV-SDNWHVSQSA-N
XLogP1.41
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 10910629
Ethyl 1,3-dioxo-2,3-dihydro-1H-indene-2-carboxylate
CID 589648
ethyl 2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 15210518
Methyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 312866
Ethyl 5-fluoro-1-oxo-indane-2-carboxylate
CID 10242642
Ethyl 6-fluoro-1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 13254238
ethyl (2R)-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 101089977
Propan-2-yl 3-oxo-1,2-dihydroindene-2-carboxylate
CID 12148467
ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 101089978
2-Methylpropyl 3-oxo-1,2-dihydroindene-2-carboxylate
CID 101749851
1H-Indene-2-carboxylic acid, 2,3-dihydro-1,3-dioxo-, ethyl ester, ion(1-), sodium (1:1)
CID 19169581
Ethyl 4-fluoro-1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 83067181

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate?
The IUPAC name of ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate (CID 10444632) is ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate.
What is the SMILES notation for ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate?
The canonical SMILES for ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate is CCOC(=O)C1C(=O)c2ccccc2/C1=N\OC.
What is the InChIKey of ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate?
The InChIKey is GMGXQWXPUXZWPV-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-13(16)10-11(14-17-2)8-6-4-5-7-9(8)12(10)15/h4-7,10H,3H2,1-2H3/b14-11+.
What are the key properties of ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate?
ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-1-methoxyimino-3-oxoindene-2-carboxylate is sourced from PubChem (CID 10444632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).