methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C10H10O4 — CID 14494063

IUPACmethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(o1)CCCC2=O
InChIInChI=1S/C10H10O4/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h5H,2-4H2,1H3
InChIKeyCBPMPHNVWLGIEW-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.59
Rot. Bonds1

About methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 14494063) 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-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID14494063
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namemethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(o1)CCCC2=O
InChIInChI=1S/C10H10O4/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h5H,2-4H2,1H3
InChIKeyCBPMPHNVWLGIEW-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 14494063) is methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate is COC(=O)c1cc2c(o1)CCCC2=O.
What is the InChIKey of methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is CBPMPHNVWLGIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h5H,2-4H2,1H3.
What are the key properties of methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 194.19 g/mol, XLogP of 1.59, 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-2-carboxylate is sourced from PubChem (CID 14494063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).