3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate

C12H8BrO4- — CID 86757518

IUPAC3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate
SMILESCCc1c(Br)c(C#CC(=O)[O-])cc2c1OCO2
InChIInChI=1S/C12H9BrO4/c1-2-8-11(13)7(3-4-10(14)15)5-9-12(8)17-6-16-9/h5H,2,6H2,1H3,(H,14,15)/p-1
InChIKeyXSIGEIDOCQAPDC-UHFFFAOYSA-M
MW296.10 g/mol
LogP0.84
Rot. Bonds1

About 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate

3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate (PubChem CID 86757518) has the molecular formula C12H8BrO4- and a molecular weight of 296.10 g/mol. Its IUPAC name is 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate.

Molecular Properties

Compound Name3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate
PubChem CID86757518
Molecular FormulaC12H8BrO4-
Molecular Weight296.10 g/mol
Exact Mass294.96
IUPAC Name3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate
SMILESCCc1c(Br)c(C#CC(=O)[O-])cc2c1OCO2
InChIInChI=1S/C12H9BrO4/c1-2-8-11(13)7(3-4-10(14)15)5-9-12(8)17-6-16-9/h5H,2,6H2,1H3,(H,14,15)/p-1
InChIKeyXSIGEIDOCQAPDC-UHFFFAOYSA-M
XLogP0.84
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117486092
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
CID 91665036
2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone
CID 117441527
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
CID 117432571

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate?
The IUPAC name of 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate (CID 86757518) is 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate.
What is the SMILES notation for 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate?
The canonical SMILES for 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate is CCc1c(Br)c(C#CC(=O)[O-])cc2c1OCO2.
What is the InChIKey of 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate?
The InChIKey is XSIGEIDOCQAPDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9BrO4/c1-2-8-11(13)7(3-4-10(14)15)5-9-12(8)17-6-16-9/h5H,2,6H2,1H3,(H,14,15)/p-1.
What are the key properties of 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate?
3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate has a molecular weight of 296.10 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate is sourced from PubChem (CID 86757518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).