1,3-benzodioxole;hydrobromide

C7H7BrO2 — CID 172797493

IUPAC1,3-benzodioxole;hydrobromide
SMILESBr.c1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2.BrH/c1-2-4-7-6(3-1)8-5-9-7;/h1-4H,5H2;1H
InChIKeyQKFMNDQWADJFMB-UHFFFAOYSA-N
MW203.03 g/mol
LogP1.99
Rot. Bonds

About 1,3-benzodioxole;hydrobromide

1,3-benzodioxole;hydrobromide (PubChem CID 172797493) has the molecular formula C7H7BrO2 and a molecular weight of 203.03 g/mol. Its IUPAC name is 1,3-benzodioxole;hydrobromide.

Molecular Properties

Compound Name1,3-benzodioxole;hydrobromide
PubChem CID172797493
Molecular FormulaC7H7BrO2
Molecular Weight203.03 g/mol
Exact Mass201.96
IUPAC Name1,3-benzodioxole;hydrobromide
SMILESBr.c1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2.BrH/c1-2-4-7-6(3-1)8-5-9-7;/h1-4H,5H2;1H
InChIKeyQKFMNDQWADJFMB-UHFFFAOYSA-N
XLogP1.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;hydrobromide?
The IUPAC name of 1,3-benzodioxole;hydrobromide (CID 172797493) is 1,3-benzodioxole;hydrobromide.
What is the SMILES notation for 1,3-benzodioxole;hydrobromide?
The canonical SMILES for 1,3-benzodioxole;hydrobromide is Br.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;hydrobromide?
The InChIKey is QKFMNDQWADJFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.BrH/c1-2-4-7-6(3-1)8-5-9-7;/h1-4H,5H2;1H.
What are the key properties of 1,3-benzodioxole;hydrobromide?
1,3-benzodioxole;hydrobromide has a molecular weight of 203.03 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;hydrobromide is sourced from PubChem (CID 172797493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).