5-(aminooxymethyl)-3H-1-benzofuran-2-one

C9H9NO3 — CID 158077981

IUPAC5-(aminooxymethyl)-3H-1-benzofuran-2-one
SMILESNOCc1ccc2c(c1)CC(=O)O2
InChIInChI=1S/C9H9NO3/c10-12-5-6-1-2-8-7(3-6)4-9(11)13-8/h1-3H,4-5,10H2
InChIKeyFMPIOYUAIAMILP-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.54
Rot. Bonds2

About 5-(aminooxymethyl)-3H-1-benzofuran-2-one

5-(aminooxymethyl)-3H-1-benzofuran-2-one (PubChem CID 158077981) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 5-(aminooxymethyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5-(aminooxymethyl)-3H-1-benzofuran-2-one
PubChem CID158077981
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name5-(aminooxymethyl)-3H-1-benzofuran-2-one
SMILESNOCc1ccc2c(c1)CC(=O)O2
InChIInChI=1S/C9H9NO3/c10-12-5-6-1-2-8-7(3-6)4-9(11)13-8/h1-3H,4-5,10H2
InChIKeyFMPIOYUAIAMILP-UHFFFAOYSA-N
XLogP0.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-amino-3H-1-benzofuran-2-one
CID 12836491
5-phenylmethoxy-3H-1-benzofuran-2-one
CID 50887902
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
(2-oxo-3H-1-benzofuran-5-yl) prop-2-enoate
CID 59090463
6-hydroxy-3H-benzo[f][1]benzofuran-2-one
CID 67559155
2-(aminooxymethyl)anthracene-9,10-dione
CID 11402535
5-[3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-oxopropyl]-3H-1-benzofuran-2-one
CID 159453221
3H-1-benzofuran-2-one;phosphorous acid
CID 161350819
O-[(3,4-difluorophenyl)methyl]hydroxylamine
CID 19876093
O-[(3,4-dichlorophenyl)methyl]hydroxylamine
CID 2764016
6-(hydroxymethyl)-1-methylidene-4H-isochromen-3-one
CID 89164193
(2-oxo-3H-1-benzofuran-5-yl) 3-chlorobenzoate
CID 46944674

Frequently Asked Questions

What is the IUPAC name of 5-(aminooxymethyl)-3H-1-benzofuran-2-one?
The IUPAC name of 5-(aminooxymethyl)-3H-1-benzofuran-2-one (CID 158077981) is 5-(aminooxymethyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-(aminooxymethyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 5-(aminooxymethyl)-3H-1-benzofuran-2-one is NOCc1ccc2c(c1)CC(=O)O2.
What is the InChIKey of 5-(aminooxymethyl)-3H-1-benzofuran-2-one?
The InChIKey is FMPIOYUAIAMILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c10-12-5-6-1-2-8-7(3-6)4-9(11)13-8/h1-3H,4-5,10H2.
What are the key properties of 5-(aminooxymethyl)-3H-1-benzofuran-2-one?
5-(aminooxymethyl)-3H-1-benzofuran-2-one has a molecular weight of 179.17 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminooxymethyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 158077981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).