6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine

C14H16Cl2O3 — CID 81327603

IUPAC6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC1CCC(C(Cl)c2cc3c(cc2Cl)OCCO3)O1
InChIInChI=1S/C14H16Cl2O3/c1-8-2-3-11(19-8)14(16)9-6-12-13(7-10(9)15)18-5-4-17-12/h6-8,11,14H,2-5H2,1H3
InChIKeyWOUMPANBVUMNFW-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.96
Rot. Bonds2

About 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine

6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 81327603) has the molecular formula C14H16Cl2O3 and a molecular weight of 303.19 g/mol. Its IUPAC name is 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID81327603
Molecular FormulaC14H16Cl2O3
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Name6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC1CCC(C(Cl)c2cc3c(cc2Cl)OCCO3)O1
InChIInChI=1S/C14H16Cl2O3/c1-8-2-3-11(19-8)14(16)9-6-12-13(7-10(9)15)18-5-4-17-12/h6-8,11,14H,2-5H2,1H3
InChIKeyWOUMPANBVUMNFW-UHFFFAOYSA-N
XLogP3.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane
CID 81326929
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane
CID 81326844
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane
CID 81473459
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane
CID 81327689
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
(2,4-dichlorophenyl)-(5-methyloxolan-2-yl)methanamine
CID 81331291
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane
CID 81329757

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 81327603) is 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is CC1CCC(C(Cl)c2cc3c(cc2Cl)OCCO3)O1.
What is the InChIKey of 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is WOUMPANBVUMNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3/c1-8-2-3-11(19-8)14(16)9-6-12-13(7-10(9)15)18-5-4-17-12/h6-8,11,14H,2-5H2,1H3.
What are the key properties of 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 303.19 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 81327603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).