4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole

C10H8Br2O2 — CID 165348876

IUPAC4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole
SMILESCC=Cc1cc2c(c(Br)c1Br)OCO2
InChIInChI=1S/C10H8Br2O2/c1-2-3-6-4-7-10(14-5-13-7)9(12)8(6)11/h2-4H,5H2,1H3
InChIKeyKMTRECZXMVVYEB-UHFFFAOYSA-N
MW319.98 g/mol
LogP3.97
Rot. Bonds1

About 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole

4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole (PubChem CID 165348876) has the molecular formula C10H8Br2O2 and a molecular weight of 319.98 g/mol. Its IUPAC name is 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole.

Molecular Properties

Compound Name4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole
PubChem CID165348876
Molecular FormulaC10H8Br2O2
Molecular Weight319.98 g/mol
Exact Mass317.89
IUPAC Name4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole
SMILESCC=Cc1cc2c(c(Br)c1Br)OCO2
InChIInChI=1S/C10H8Br2O2/c1-2-3-6-4-7-10(14-5-13-7)9(12)8(6)11/h2-4H,5H2,1H3
InChIKeyKMTRECZXMVVYEB-UHFFFAOYSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.98
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole?
The IUPAC name of 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole (CID 165348876) is 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole.
What is the SMILES notation for 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole?
The canonical SMILES for 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole is CC=Cc1cc2c(c(Br)c1Br)OCO2.
What is the InChIKey of 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole?
The InChIKey is KMTRECZXMVVYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O2/c1-2-3-6-4-7-10(14-5-13-7)9(12)8(6)11/h2-4H,5H2,1H3.
What are the key properties of 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole?
4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole has a molecular weight of 319.98 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-6-prop-1-enyl-1,3-benzodioxole is sourced from PubChem (CID 165348876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).