6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one

C13H9NO4 — CID 50887825

IUPAC6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(-c3ccc(/C=N/O)o3)cc21
InChIInChI=1S/C13H9NO4/c15-13-11-5-8(1-2-9(11)7-17-13)12-4-3-10(18-12)6-14-16/h1-6,16H,7H2/b14-6+
InChIKeyNEDYVJUVDXKUBS-MKMNVTDBSA-N
MW243.22 g/mol
LogP2.43
Rot. Bonds2

About 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one

6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 50887825) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one
PubChem CID50887825
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(-c3ccc(/C=N/O)o3)cc21
InChIInChI=1S/C13H9NO4/c15-13-11-5-8(1-2-9(11)7-17-13)12-4-3-10(18-12)6-14-16/h1-6,16H,7H2/b14-6+
InChIKeyNEDYVJUVDXKUBS-MKMNVTDBSA-N
XLogP2.43
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.43
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 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one (CID 50887825) is 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one is O=C1OCc2ccc(-c3ccc(/C=N/O)o3)cc21.
What is the InChIKey of 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is NEDYVJUVDXKUBS-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H9NO4/c15-13-11-5-8(1-2-9(11)7-17-13)12-4-3-10(18-12)6-14-16/h1-6,16H,7H2/b14-6+.
What are the key properties of 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one?
6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 243.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 50887825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).