methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate

C7H7NO4 — CID 18793918

IUPACmethyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate
SMILESCOC(=O)/C(=N/O)c1ccoc1
InChIInChI=1S/C7H7NO4/c1-11-7(9)6(8-10)5-2-3-12-4-5/h2-4,10H,1H3/b8-6+
InChIKeyPACAUJCFKXCVLX-SOFGYWHQSA-N
MW169.14 g/mol
LogP0.63
Rot. Bonds2

About methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate

methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate (PubChem CID 18793918) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate
PubChem CID18793918
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Namemethyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate
SMILESCOC(=O)/C(=N/O)c1ccoc1
InChIInChI=1S/C7H7NO4/c1-11-7(9)6(8-10)5-2-3-12-4-5/h2-4,10H,1H3/b8-6+
InChIKeyPACAUJCFKXCVLX-SOFGYWHQSA-N
XLogP0.63
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.63
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 methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate?
The IUPAC name of methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate (CID 18793918) is methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate?
The canonical SMILES for methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate is COC(=O)/C(=N/O)c1ccoc1.
What is the InChIKey of methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate?
The InChIKey is PACAUJCFKXCVLX-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H7NO4/c1-11-7(9)6(8-10)5-2-3-12-4-5/h2-4,10H,1H3/b8-6+.
What are the key properties of methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate?
methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate has a molecular weight of 169.14 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(furan-3-yl)-2-hydroxyiminoacetate is sourced from PubChem (CID 18793918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).