ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C12H15NO4 — CID 5331889

IUPACethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)/C(=N/O)CCC2
InChIInChI=1S/C12H15NO4/c1-3-16-12(14)11-7(2)10-8(13-15)5-4-6-9(10)17-11/h15H,3-6H2,1-2H3/b13-8+
InChIKeyWSTPCWUDXYGPBZ-MDWZMJQESA-N
MW237.25 g/mol
LogP2.28
Rot. Bonds2

About ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 5331889) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID5331889
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)/C(=N/O)CCC2
InChIInChI=1S/C12H15NO4/c1-3-16-12(14)11-7(2)10-8(13-15)5-4-6-9(10)17-11/h15H,3-6H2,1-2H3/b13-8+
InChIKeyWSTPCWUDXYGPBZ-MDWZMJQESA-N
XLogP2.28
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 5331889) is ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2c(c1C)/C(=N/O)CCC2.
What is the InChIKey of ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is WSTPCWUDXYGPBZ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-16-12(14)11-7(2)10-8(13-15)5-4-6-9(10)17-11/h15H,3-6H2,1-2H3/b13-8+.
What are the key properties of ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-hydroxyimino-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 5331889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).