methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate

C10H10O4 — CID 11310068

IUPACmethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate
SMILESCOC(=O)C1CCc2occc2C1=O
InChIInChI=1S/C10H10O4/c1-13-10(12)7-2-3-8-6(9(7)11)4-5-14-8/h4-5,7H,2-3H2,1H3
InChIKeyDEIFTKOOBRKBBF-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.20
Rot. Bonds1

About methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate

methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate (PubChem CID 11310068) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate
PubChem CID11310068
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namemethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate
SMILESCOC(=O)C1CCc2occc2C1=O
InChIInChI=1S/C10H10O4/c1-13-10(12)7-2-3-8-6(9(7)11)4-5-14-8/h4-5,7H,2-3H2,1H3
InChIKeyDEIFTKOOBRKBBF-UHFFFAOYSA-N
XLogP1.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 12514934
6,7-dihydro-1-benzofuran-4-carboxylic acid
CID 174943247
methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
CID 22989937
methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
CID 138754844
methyl (2Z)-2-(6,7-dihydro-5H-1-benzofuran-4-ylidene)acetate
CID 115466743
methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate
CID 83915744
methyl 4-oxo-6,7-dihydro-5H-furo[2,3-c]pyridine-7-carboxylate
CID 69345761
methyl 2,4-dioxocyclohexane-1-carboxylate
CID 54185226
methyl 6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 146174124
methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate
CID 102398113
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
(6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate
CID 1477741

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate (CID 11310068) is methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate is COC(=O)C1CCc2occc2C1=O.
What is the InChIKey of methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate?
The InChIKey is DEIFTKOOBRKBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-13-10(12)7-2-3-8-6(9(7)11)4-5-14-8/h4-5,7H,2-3H2,1H3.
What are the key properties of methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate?
methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate has a molecular weight of 194.19 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 11310068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).