5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one

C9H7NO3 — CID 11480775

IUPAC5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(/C=N/O)ccc21
InChIInChI=1S/C9H7NO3/c11-9-8-2-1-6(4-10-12)3-7(8)5-13-9/h1-4,12H,5H2/b10-4+
InChIKeyBLXMJUQYGXXYAT-ONNFQVAWSA-N
MW177.16 g/mol
LogP1.17
Rot. Bonds1

About 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one

5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one (PubChem CID 11480775) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one
PubChem CID11480775
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(/C=N/O)ccc21
InChIInChI=1S/C9H7NO3/c11-9-8-2-1-6(4-10-12)3-7(8)5-13-9/h1-4,12H,5H2/b10-4+
InChIKeyBLXMJUQYGXXYAT-ONNFQVAWSA-N
XLogP1.17
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one (CID 11480775) is 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(/C=N/O)ccc21.
What is the InChIKey of 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one?
The InChIKey is BLXMJUQYGXXYAT-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H7NO3/c11-9-8-2-1-6(4-10-12)3-7(8)5-13-9/h1-4,12H,5H2/b10-4+.
What are the key properties of 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one?
5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one has a molecular weight of 177.16 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-hydroxyiminomethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 11480775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).