6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine

C13H15ClO2 — CID 83922294

IUPAC6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine
SMILESC=CC(C)Cc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H15ClO2/c1-3-9(2)6-10-7-12-13(8-11(10)14)16-5-4-15-12/h3,7-9H,1,4-6H2,2H3
InChIKeyDUJQNZPLCAJNTF-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.48
Rot. Bonds3

About 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine

6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 83922294) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID83922294
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine
SMILESC=CC(C)Cc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H15ClO2/c1-3-9(2)6-10-7-12-13(8-11(10)14)16-5-4-15-12/h3,7-9H,1,4-6H2,2H3
InChIKeyDUJQNZPLCAJNTF-UHFFFAOYSA-N
XLogP3.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-yl]propane-1,3-diamine
CID 83922223
1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene
CID 83943768
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589
6-chloro-7-[(Z)-hex-4-en-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922291
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol
CID 117425419
1,5-dichloro-2-ethoxy-3-(2-methylbut-3-enyl)benzene
CID 83941256
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
2-methyl-3-[6-(2-methyl-3-oxopropyl)-1,3-benzodioxol-5-yl]propanal
CID 59325866
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopropan-1-ol
CID 117354006

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine (CID 83922294) is 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine is C=CC(C)Cc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DUJQNZPLCAJNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-9(2)6-10-7-12-13(8-11(10)14)16-5-4-15-12/h3,7-9H,1,4-6H2,2H3.
What are the key properties of 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 238.71 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 83922294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).