7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one

C13H9NO5 — CID 50888363

IUPAC7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one
SMILESO=C1OCOc2cc(-c3ccc(/C=N/O)o3)ccc21
InChIInChI=1S/C13H9NO5/c15-13-10-3-1-8(5-12(10)17-7-18-13)11-4-2-9(19-11)6-14-16/h1-6,16H,7H2/b14-6+
InChIKeyKECVAFVZHORMRB-MKMNVTDBSA-N
MW259.22 g/mol
LogP2.26
Rot. Bonds2

About 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one

7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one (PubChem CID 50888363) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one
PubChem CID50888363
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one
SMILESO=C1OCOc2cc(-c3ccc(/C=N/O)o3)ccc21
InChIInChI=1S/C13H9NO5/c15-13-10-3-1-8(5-12(10)17-7-18-13)11-4-2-9(19-11)6-14-16/h1-6,16H,7H2/b14-6+
InChIKeyKECVAFVZHORMRB-MKMNVTDBSA-N
XLogP2.26
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one
CID 50887825
(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 50887952
(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea
CID 76572375
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
CID 6890370
1-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]phenyl]ethanone
CID 50884928
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzamide
CID 50885343
(NE)-N-[[5-(4-propan-2-ylphenyl)furan-2-yl]methylidene]hydroxylamine
CID 19869736
3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate
CID 6957315
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 73164714
(NZ)-N-[(5-pyridin-3-ylfuran-2-yl)methylidene]hydroxylamine
CID 11355925
(NZ)-N-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5424769

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one?
The IUPAC name of 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one (CID 50888363) is 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one.
What is the SMILES notation for 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one?
The canonical SMILES for 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one is O=C1OCOc2cc(-c3ccc(/C=N/O)o3)ccc21.
What is the InChIKey of 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one?
The InChIKey is KECVAFVZHORMRB-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H9NO5/c15-13-10-3-1-8(5-12(10)17-7-18-13)11-4-2-9(19-11)6-14-16/h1-6,16H,7H2/b14-6+.
What are the key properties of 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one?
7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one has a molecular weight of 259.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-1,3-benzodioxin-4-one is sourced from PubChem (CID 50888363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).