6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine

C12H15ClO2 — CID 82081024

IUPAC6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCCC(CCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15ClO2/c1-2-9(8-13)10-3-4-11-12(7-10)15-6-5-14-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyUHBCPBUQSUGXTI-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.19
Rot. Bonds3

About 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine

6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 82081024) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
PubChem CID82081024
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCCC(CCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15ClO2/c1-2-9(8-13)10-3-4-11-12(7-10)15-6-5-14-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyUHBCPBUQSUGXTI-UHFFFAOYSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.19
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-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
4-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 83922100
6-[(Z)-oct-5-en-3-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922168
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
2-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-ol
CID 83922113
2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 82084796
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 83051147

Frequently Asked Questions

What is the IUPAC name of 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine (CID 82081024) is 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine is CCC(CCl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is UHBCPBUQSUGXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-2-9(8-13)10-3-4-11-12(7-10)15-6-5-14-11/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine?
6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 226.70 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 82081024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).