3-hydroxy-4-methyl-3H-2-benzofuran-1-one

C9H8O3 — CID 12746960

IUPAC3-hydroxy-4-methyl-3H-2-benzofuran-1-one
SMILESCc1cccc2c1C(O)OC2=O
InChIInChI=1S/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4,9,11H,1H3
InChIKeyVZQKIRKYBKMSAZ-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.16
Rot. Bonds

About 3-hydroxy-4-methyl-3H-2-benzofuran-1-one

3-hydroxy-4-methyl-3H-2-benzofuran-1-one (PubChem CID 12746960) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hydroxy-4-methyl-3H-2-benzofuran-1-one
PubChem CID12746960
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3-hydroxy-4-methyl-3H-2-benzofuran-1-one
SMILESCc1cccc2c1C(O)OC2=O
InChIInChI=1S/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4,9,11H,1H3
InChIKeyVZQKIRKYBKMSAZ-UHFFFAOYSA-N
XLogP1.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Butylphthalide
CID 61361
Monobutyl phthalate
CID 8575
Mono(2-ethylhexyl) phthalate
CID 20393
Monomethyl phthalate
CID 20392
Phthalide
CID 6885
Monoethyl phthalate
CID 75318
4-Methylphthalic anhydride
CID 88069
Monoisobutyl phthalate
CID 92272
Monohexyl Phthalate
CID 90532
4-Methyl-1,3-isobenzofurandione
CID 98500
Mono-n-octyl phthalate
CID 79362
3-Hydroxyisobenzofuran-1(3H)-one
CID 3804259

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 3-hydroxy-4-methyl-3H-2-benzofuran-1-one (CID 12746960) is 3-hydroxy-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-hydroxy-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-hydroxy-4-methyl-3H-2-benzofuran-1-one is Cc1cccc2c1C(O)OC2=O.
What is the InChIKey of 3-hydroxy-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is VZQKIRKYBKMSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4,9,11H,1H3.
What are the key properties of 3-hydroxy-4-methyl-3H-2-benzofuran-1-one?
3-hydroxy-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 164.16 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 12746960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).