4,5-dihydro-1,3-benzodioxol-2-one

C7H6O3 — CID 146019745

IUPAC4,5-dihydro-1,3-benzodioxol-2-one
SMILESO=c1oc2c(o1)CCC=C2
InChIInChI=1S/C7H6O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1,3H,2,4H2
InChIKeyBWDGYNOEYKAGQP-UHFFFAOYSA-N
MW138.12 g/mol
LogP1.19
Rot. Bonds

About 4,5-dihydro-1,3-benzodioxol-2-one

4,5-dihydro-1,3-benzodioxol-2-one (PubChem CID 146019745) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 4,5-dihydro-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name4,5-dihydro-1,3-benzodioxol-2-one
PubChem CID146019745
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name4,5-dihydro-1,3-benzodioxol-2-one
SMILESO=c1oc2c(o1)CCC=C2
InChIInChI=1S/C7H6O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1,3H,2,4H2
InChIKeyBWDGYNOEYKAGQP-UHFFFAOYSA-N
XLogP1.19
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-benzodioxol-2-one?
The IUPAC name of 4,5-dihydro-1,3-benzodioxol-2-one (CID 146019745) is 4,5-dihydro-1,3-benzodioxol-2-one.
What is the SMILES notation for 4,5-dihydro-1,3-benzodioxol-2-one?
The canonical SMILES for 4,5-dihydro-1,3-benzodioxol-2-one is O=c1oc2c(o1)CCC=C2.
What is the InChIKey of 4,5-dihydro-1,3-benzodioxol-2-one?
The InChIKey is BWDGYNOEYKAGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1,3H,2,4H2.
What are the key properties of 4,5-dihydro-1,3-benzodioxol-2-one?
4,5-dihydro-1,3-benzodioxol-2-one has a molecular weight of 138.12 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-benzodioxol-2-one is sourced from PubChem (CID 146019745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).