4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane

C10H13BrCl2O — CID 73193676

IUPAC4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(Cl)CC2(C)OC2(C=CCl)CC1Br
InChIInChI=1S/C10H13BrCl2O/c1-8(13)6-9(2)10(14-9,3-4-12)5-7(8)11/h3-4,7H,5-6H2,1-2H3
InChIKeyWBXHOGVKFYXMBX-UHFFFAOYSA-N
MW300.02 g/mol
LogP3.82
Rot. Bonds1

About 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane

4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 73193676) has the molecular formula C10H13BrCl2O and a molecular weight of 300.02 g/mol. Its IUPAC name is 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
PubChem CID73193676
Molecular FormulaC10H13BrCl2O
Molecular Weight300.02 g/mol
Exact Mass297.95
IUPAC Name4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(Cl)CC2(C)OC2(C=CCl)CC1Br
InChIInChI=1S/C10H13BrCl2O/c1-8(13)6-9(2)10(14-9,3-4-12)5-7(8)11/h3-4,7H,5-6H2,1-2H3
InChIKeyWBXHOGVKFYXMBX-UHFFFAOYSA-N
XLogP3.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.02
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane
CID 163057023
(2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane
CID 101219712
(1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 124922220
(4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
CID 162891352
(1R,2S,4S,5R)-1,2,4-trichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
CID 14193705
(1R,2R,4S,5S)-1,2,4-trichloro-5-[(Z)-2-chloroethenyl]-1,5-dimethylcyclohexane
CID 98545915
(1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane
CID 162848416
(1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol
CID 163191460
3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane
CID 162800914
tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane
CID 11174924
(2-bromo-1-methylcyclopropyl)-trimethylsilane
CID 67276788
(1R,3S,4S,8R,11R)-3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-9-en-11-ol
CID 163056142

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane (CID 73193676) is 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane is CC1(Cl)CC2(C)OC2(C=CCl)CC1Br.
What is the InChIKey of 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is WBXHOGVKFYXMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrCl2O/c1-8(13)6-9(2)10(14-9,3-4-12)5-7(8)11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane?
4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 300.02 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 73193676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).