4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one

C11H10O3 — CID 59568646

IUPAC4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CO2)ccc2c1COC2=O
InChIInChI=1S/C11H10O3/c1-6-7(10-5-13-10)2-3-8-9(6)4-14-11(8)12/h2-3,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyYQLAZVRXBCSLAI-JTQLQIEISA-N
MW190.20 g/mol
LogP1.74
Rot. Bonds1

About 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one

4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one (PubChem CID 59568646) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
PubChem CID59568646
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CO2)ccc2c1COC2=O
InChIInChI=1S/C11H10O3/c1-6-7(10-5-13-10)2-3-8-9(6)4-14-11(8)12/h2-3,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyYQLAZVRXBCSLAI-JTQLQIEISA-N
XLogP1.74
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one
CID 90247546
4-methyl-5-[(2R)-6-methylmorpholin-2-yl]-3H-2-benzofuran-1-one
CID 137351137
5-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 90345420
5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one
CID 123745622
tert-butyl (3S,9aR)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273537
tert-butyl (3S)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71271892
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
5-[(3R,9aS)-8-[2-(4-bromo-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
CID 90350476
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one
CID 159049369
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
CID 122620206

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one (CID 59568646) is 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one is Cc1c([C@@H]2CO2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is YQLAZVRXBCSLAI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10O3/c1-6-7(10-5-13-10)2-3-8-9(6)4-14-11(8)12/h2-3,10H,4-5H2,1H3/t10-/m0/s1.
What are the key properties of 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 190.20 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 59568646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).