5-(2-chloroethyl)-1,3-benzodioxole

C9H9ClO2 — CID 15815969

IUPAC5-(2-chloroethyl)-1,3-benzodioxole
SMILESClCCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H9ClO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6H2
InChIKeyYFVIYUCTLBXCMJ-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.20
Rot. Bonds2

About 5-(2-chloroethyl)-1,3-benzodioxole

5-(2-chloroethyl)-1,3-benzodioxole (PubChem CID 15815969) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1,3-benzodioxole
PubChem CID15815969
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name5-(2-chloroethyl)-1,3-benzodioxole
SMILESClCCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H9ClO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6H2
InChIKeyYFVIYUCTLBXCMJ-UHFFFAOYSA-N
XLogP2.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole
CID 163613157
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal
CID 10932576
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 54449265
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-1,3-benzodioxole?
The IUPAC name of 5-(2-chloroethyl)-1,3-benzodioxole (CID 15815969) is 5-(2-chloroethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(2-chloroethyl)-1,3-benzodioxole?
The canonical SMILES for 5-(2-chloroethyl)-1,3-benzodioxole is ClCCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(2-chloroethyl)-1,3-benzodioxole?
The InChIKey is YFVIYUCTLBXCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6H2.
What are the key properties of 5-(2-chloroethyl)-1,3-benzodioxole?
5-(2-chloroethyl)-1,3-benzodioxole has a molecular weight of 184.62 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1,3-benzodioxole is sourced from PubChem (CID 15815969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).