7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C16H20Cl2O2 — CID 63433297

IUPAC7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Cl)C1CCCCC1)OCCCO2
InChIInChI=1S/C16H20Cl2O2/c17-13-10-15-14(19-7-4-8-20-15)9-12(13)16(18)11-5-2-1-3-6-11/h9-11,16H,1-8H2
InChIKeyZBRCHWJZDBOANN-UHFFFAOYSA-N
MW315.24 g/mol
LogP5.36
Rot. Bonds2

About 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63433297) has the molecular formula C16H20Cl2O2 and a molecular weight of 315.24 g/mol. Its IUPAC name is 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63433297
Molecular FormulaC16H20Cl2O2
Molecular Weight315.24 g/mol
Exact Mass314.08
IUPAC Name7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Cl)C1CCCCC1)OCCCO2
InChIInChI=1S/C16H20Cl2O2/c17-13-10-15-14(19-7-4-8-20-15)9-12(13)16(18)11-5-2-1-3-6-11/h9-11,16H,1-8H2
InChIKeyZBRCHWJZDBOANN-UHFFFAOYSA-N
XLogP5.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.24
LogP ≤ 55.36
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

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433207
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
CID 55031996
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine
CID 63011221
7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828451
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol
CID 43330491
8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63444731
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 81327603

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63433297) is 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Clc1cc2c(cc1C(Cl)C1CCCCC1)OCCCO2.
What is the InChIKey of 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is ZBRCHWJZDBOANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O2/c17-13-10-15-14(19-7-4-8-20-15)9-12(13)16(18)11-5-2-1-3-6-11/h9-11,16H,1-8H2.
What are the key properties of 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 315.24 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63433297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).