7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine

C15H20Cl2O2 — CID 63433122

IUPAC7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCCC(C)C(Cl)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C15H20Cl2O2/c1-3-5-10(2)15(17)11-8-13-14(9-12(11)16)19-7-4-6-18-13/h8-10,15H,3-7H2,1-2H3
InChIKeyQYXPDIZHJFCQPZ-UHFFFAOYSA-N
MW303.23 g/mol
LogP5.22
Rot. Bonds4

About 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63433122) has the molecular formula C15H20Cl2O2 and a molecular weight of 303.23 g/mol. Its IUPAC name is 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63433122
Molecular FormulaC15H20Cl2O2
Molecular Weight303.23 g/mol
Exact Mass302.08
IUPAC Name7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCCC(C)C(Cl)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C15H20Cl2O2/c1-3-5-10(2)15(17)11-8-13-14(9-12(11)16)19-7-4-6-18-13/h8-10,15H,3-7H2,1-2H3
InChIKeyQYXPDIZHJFCQPZ-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.23
LogP ≤ 55.22
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-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-2-methylpentan-1-amine
CID 43492696
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylbutan-1-amine
CID 43492692
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
CID 114875916
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
CID 43497464
6-chloro-7-[(Z)-non-6-en-4-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922299
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine
CID 43492695
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 63433122) is 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine is CCCC(C)C(Cl)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is QYXPDIZHJFCQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O2/c1-3-5-10(2)15(17)11-8-13-14(9-12(11)16)19-7-4-6-18-13/h8-10,15H,3-7H2,1-2H3.
What are the key properties of 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 303.23 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63433122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).