3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine

C10H11ClO2 — CID 91622126

IUPAC3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(Cl)C1COc2ccccc2O1
InChIInChI=1S/C10H11ClO2/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10H,6H2,1H3
InChIKeySULMELIXKVFEFQ-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.45
Rot. Bonds1

About 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine

3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 91622126) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID91622126
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(Cl)C1COc2ccccc2O1
InChIInChI=1S/C10H11ClO2/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10H,6H2,1H3
InChIKeySULMELIXKVFEFQ-UHFFFAOYSA-N
XLogP2.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.45
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

N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
CID 65351243
butyl-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076054
butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076056
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylpentan-1-ol
CID 114013464
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
2,3-dihydro-1,4-benzodioxin-3-yl(phenyl)methanamine
CID 15193417
(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium
CID 4119921
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(propan-2-ylamino)propan-1-ol
CID 71633036
[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylbutyl]hydrazine
CID 105230267
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylbutan-1-amine
CID 65352769
(1R)-2-amino-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 22819017

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine (CID 91622126) is 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine is CC(Cl)C1COc2ccccc2O1.
What is the InChIKey of 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is SULMELIXKVFEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10H,6H2,1H3.
What are the key properties of 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine?
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 198.65 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 91622126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).