6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine

C11H13ClO2 — CID 82470956

IUPAC6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc2c(cc1CCCl)OCCO2
InChIInChI=1S/C11H13ClO2/c1-8-6-10-11(14-5-4-13-10)7-9(8)2-3-12/h6-7H,2-5H2,1H3
InChIKeyJCIIRMFFMRGKQC-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.55
Rot. Bonds2

About 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine

6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 82470956) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID82470956
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc2c(cc1CCCl)OCCO2
InChIInChI=1S/C11H13ClO2/c1-8-6-10-11(14-5-4-13-10)7-9(8)2-3-12/h6-7H,2-5H2,1H3
InChIKeyJCIIRMFFMRGKQC-UHFFFAOYSA-N
XLogP2.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.55
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

6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 116926663
N-ethyl-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115259606
N-methyl-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-2-amine
CID 117044190
N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115262413
2-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 116924968
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropanamine
CID 82475603
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
CID 112519656
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
CID 115131389
3-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]propan-1-ol
CID 115217179
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
CID 115131005

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine (CID 82470956) is 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine is Cc1cc2c(cc1CCCl)OCCO2.
What is the InChIKey of 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is JCIIRMFFMRGKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8-6-10-11(14-5-4-13-10)7-9(8)2-3-12/h6-7H,2-5H2,1H3.
What are the key properties of 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 212.68 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 82470956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).