2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one

C8H8O2 — CID 164674450

IUPAC2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one
SMILES[2H]c1cc2c(o1)CCCC2=O
InChIInChI=1S/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2/i5D
InChIKeyDXWQOYPYNPSVRL-UICOGKGYSA-N
MW137.16 g/mol
LogP1.80
Rot. Bonds

About 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one

2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 164674450) has the molecular formula C8H8O2 and a molecular weight of 137.16 g/mol. Its IUPAC name is 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID164674450
Molecular FormulaC8H8O2
Molecular Weight137.16 g/mol
Exact Mass137.06
IUPAC Name2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one
SMILES[2H]c1cc2c(o1)CCCC2=O
InChIInChI=1S/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2/i5D
InChIKeyDXWQOYPYNPSVRL-UICOGKGYSA-N
XLogP1.80
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one (CID 164674450) is 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one is [2H]c1cc2c(o1)CCCC2=O.
What is the InChIKey of 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is DXWQOYPYNPSVRL-UICOGKGYSA-N. The full InChI is InChI=1S/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2/i5D.
What are the key properties of 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one?
2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 137.16 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 164674450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).