5-chloro-6-ethyl-1,3-benzodioxole;ethane

C11H15ClO2 — CID 176955593

IUPAC5-chloro-6-ethyl-1,3-benzodioxole;ethane
SMILESCC.CCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C9H9ClO2.C2H6/c1-2-6-3-8-9(4-7(6)10)12-5-11-8;1-2/h3-4H,2,5H2,1H3;1-2H3
InChIKeyRDZIFQAVONEBHD-UHFFFAOYSA-N
MW214.69 g/mol
LogP3.66
Rot. Bonds1

About 5-chloro-6-ethyl-1,3-benzodioxole;ethane

5-chloro-6-ethyl-1,3-benzodioxole;ethane (PubChem CID 176955593) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 5-chloro-6-ethyl-1,3-benzodioxole;ethane.

Molecular Properties

Compound Name5-chloro-6-ethyl-1,3-benzodioxole;ethane
PubChem CID176955593
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name5-chloro-6-ethyl-1,3-benzodioxole;ethane
SMILESCC.CCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C9H9ClO2.C2H6/c1-2-6-3-8-9(4-7(6)10)12-5-11-8;1-2/h3-4H,2,5H2,1H3;1-2H3
InChIKeyRDZIFQAVONEBHD-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
6-ethyl-1,3-benzodioxol-5-amine;N-methylmethanamine
CID 70549954
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
5-chloro-6-iodo-1,3-benzodioxole
CID 57443616
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione
CID 12811052
[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
CID 23285599
1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
CID 51928180
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid
CID 54600925

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-1,3-benzodioxole;ethane?
The IUPAC name of 5-chloro-6-ethyl-1,3-benzodioxole;ethane (CID 176955593) is 5-chloro-6-ethyl-1,3-benzodioxole;ethane.
What is the SMILES notation for 5-chloro-6-ethyl-1,3-benzodioxole;ethane?
The canonical SMILES for 5-chloro-6-ethyl-1,3-benzodioxole;ethane is CC.CCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 5-chloro-6-ethyl-1,3-benzodioxole;ethane?
The InChIKey is RDZIFQAVONEBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2.C2H6/c1-2-6-3-8-9(4-7(6)10)12-5-11-8;1-2/h3-4H,2,5H2,1H3;1-2H3.
What are the key properties of 5-chloro-6-ethyl-1,3-benzodioxole;ethane?
5-chloro-6-ethyl-1,3-benzodioxole;ethane has a molecular weight of 214.69 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-1,3-benzodioxole;ethane is sourced from PubChem (CID 176955593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).