3,4-dichloro-2H-1,5-benzodioxepine

C9H6Cl2O2 — CID 86025414

IUPAC3,4-dichloro-2H-1,5-benzodioxepine
SMILESClC1=C(Cl)Oc2ccccc2OC1
InChIInChI=1S/C9H6Cl2O2/c10-6-5-12-7-3-1-2-4-8(7)13-9(6)11/h1-4H,5H2
InChIKeyOIUZYZNVNPXFMD-UHFFFAOYSA-N
MW217.05 g/mol
LogP3.10
Rot. Bonds

About 3,4-dichloro-2H-1,5-benzodioxepine

3,4-dichloro-2H-1,5-benzodioxepine (PubChem CID 86025414) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is 3,4-dichloro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name3,4-dichloro-2H-1,5-benzodioxepine
PubChem CID86025414
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name3,4-dichloro-2H-1,5-benzodioxepine
SMILESClC1=C(Cl)Oc2ccccc2OC1
InChIInChI=1S/C9H6Cl2O2/c10-6-5-12-7-3-1-2-4-8(7)13-9(6)11/h1-4H,5H2
InChIKeyOIUZYZNVNPXFMD-UHFFFAOYSA-N
XLogP3.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,9,16,19,22,25,28,31-octaoxatetracyclo[30.4.0.03,8.010,15]hexatriaconta-1(36),3,5,7,10,12,14,32,34-nonaene
CID 19391907
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
benzene;1,3-benzodioxole
CID 158998325
1,3-benzodioxole;hydrobromide
CID 172797493
3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
CID 139077426
3,3-difluoro-2H-1,4-benzodioxine
CID 58599177
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
1,3-benzodioxole;ethene
CID 142820644
3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene
CID 10717870
5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine
CID 165410431
2-chloro-4H-chromene
CID 66790877
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2H-1,5-benzodioxepine?
The IUPAC name of 3,4-dichloro-2H-1,5-benzodioxepine (CID 86025414) is 3,4-dichloro-2H-1,5-benzodioxepine.
What is the SMILES notation for 3,4-dichloro-2H-1,5-benzodioxepine?
The canonical SMILES for 3,4-dichloro-2H-1,5-benzodioxepine is ClC1=C(Cl)Oc2ccccc2OC1.
What is the InChIKey of 3,4-dichloro-2H-1,5-benzodioxepine?
The InChIKey is OIUZYZNVNPXFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-6-5-12-7-3-1-2-4-8(7)13-9(6)11/h1-4H,5H2.
What are the key properties of 3,4-dichloro-2H-1,5-benzodioxepine?
3,4-dichloro-2H-1,5-benzodioxepine has a molecular weight of 217.05 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2H-1,5-benzodioxepine is sourced from PubChem (CID 86025414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).