5-methoxy-1-benzofuran-2,3-dione

C9H6O4 — CID 153138791

IUPAC5-methoxy-1-benzofuran-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)O2
InChIInChI=1S/C9H6O4/c1-12-5-2-3-7-6(4-5)8(10)9(11)13-7/h2-4H,1H3
InChIKeyVYEZBSHOVFTXCH-UHFFFAOYSA-N
MW178.14 g/mol
LogP0.80
Rot. Bonds1

About 5-methoxy-1-benzofuran-2,3-dione

5-methoxy-1-benzofuran-2,3-dione (PubChem CID 153138791) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 5-methoxy-1-benzofuran-2,3-dione.

Molecular Properties

Compound Name5-methoxy-1-benzofuran-2,3-dione
PubChem CID153138791
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name5-methoxy-1-benzofuran-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)O2
InChIInChI=1S/C9H6O4/c1-12-5-2-3-7-6(4-5)8(10)9(11)13-7/h2-4H,1H3
InChIKeyVYEZBSHOVFTXCH-UHFFFAOYSA-N
XLogP0.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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7-methoxy-3-methylidenechromene-2,4-dione
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(2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
CID 11759008
2-chloro-5-methoxy-1-benzofuran-3-one
CID 46187269
methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate
CID 143252606
(3E)-6-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6449188
3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
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7,15-dimethoxy-11-oxatetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
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6-methoxy-3,4-dihydro-1,3-benzoxazin-2-one
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6-methoxy-2,3-dimethylinden-1-one
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8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-benzofuran-2,3-dione?
The IUPAC name of 5-methoxy-1-benzofuran-2,3-dione (CID 153138791) is 5-methoxy-1-benzofuran-2,3-dione.
What is the SMILES notation for 5-methoxy-1-benzofuran-2,3-dione?
The canonical SMILES for 5-methoxy-1-benzofuran-2,3-dione is COc1ccc2c(c1)C(=O)C(=O)O2.
What is the InChIKey of 5-methoxy-1-benzofuran-2,3-dione?
The InChIKey is VYEZBSHOVFTXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c1-12-5-2-3-7-6(4-5)8(10)9(11)13-7/h2-4H,1H3.
What are the key properties of 5-methoxy-1-benzofuran-2,3-dione?
5-methoxy-1-benzofuran-2,3-dione has a molecular weight of 178.14 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-benzofuran-2,3-dione is sourced from PubChem (CID 153138791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).