ethyl 5-bromo-1,3-benzodioxole-4-carboxylate

C10H9BrO4 — CID 131589797

IUPACethyl 5-bromo-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C10H9BrO4/c1-2-13-10(12)8-6(11)3-4-7-9(8)15-5-14-7/h3-4H,2,5H2,1H3
InChIKeyHCWUXDJSOUTCRH-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.35
Rot. Bonds2

About ethyl 5-bromo-1,3-benzodioxole-4-carboxylate

ethyl 5-bromo-1,3-benzodioxole-4-carboxylate (PubChem CID 131589797) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is ethyl 5-bromo-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1,3-benzodioxole-4-carboxylate
PubChem CID131589797
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Nameethyl 5-bromo-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)c1c(Br)ccc2c1OCO2
InChIInChI=1S/C10H9BrO4/c1-2-13-10(12)8-6(11)3-4-7-9(8)15-5-14-7/h3-4H,2,5H2,1H3
InChIKeyHCWUXDJSOUTCRH-UHFFFAOYSA-N
XLogP2.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
ethyl 5-[[methyl(prop-2-ynyl)amino]methyl]-1,3-benzodioxole-4-carboxylate
CID 10660004
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate
CID 45276962
ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
CID 117432571
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099442

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-1,3-benzodioxole-4-carboxylate (CID 131589797) is ethyl 5-bromo-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-1,3-benzodioxole-4-carboxylate is CCOC(=O)c1c(Br)ccc2c1OCO2.
What is the InChIKey of ethyl 5-bromo-1,3-benzodioxole-4-carboxylate?
The InChIKey is HCWUXDJSOUTCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-2-13-10(12)8-6(11)3-4-7-9(8)15-5-14-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 5-bromo-1,3-benzodioxole-4-carboxylate?
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate has a molecular weight of 273.08 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 131589797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).