(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone

C13H13BrO4 — CID 61272983

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
SMILESO=C(c1cc2c(cc1Br)OCCO2)C1CCOC1
InChIInChI=1S/C13H13BrO4/c14-10-6-12-11(17-3-4-18-12)5-9(10)13(15)8-1-2-16-7-8/h5-6,8H,1-4,7H2
InChIKeyCJPSAQTWNRCJPH-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.44
Rot. Bonds2

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone (PubChem CID 61272983) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
PubChem CID61272983
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
SMILESO=C(c1cc2c(cc1Br)OCCO2)C1CCOC1
InChIInChI=1S/C13H13BrO4/c14-10-6-12-11(17-3-4-18-12)5-9(10)13(15)8-1-2-16-7-8/h5-6,8H,1-4,7H2
InChIKeyCJPSAQTWNRCJPH-UHFFFAOYSA-N
XLogP2.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone (CID 61272983) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone is O=C(c1cc2c(cc1Br)OCCO2)C1CCOC1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone?
The InChIKey is CJPSAQTWNRCJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c14-10-6-12-11(17-3-4-18-12)5-9(10)13(15)8-1-2-16-7-8/h5-6,8H,1-4,7H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone has a molecular weight of 313.15 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 61272983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).