3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane

C13H23Br — CID 82934986

IUPAC3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane
SMILESCCC(CC)CC1(CBr)CC2CC2C1
InChIInChI=1S/C13H23Br/c1-3-10(4-2)6-13(9-14)7-11-5-12(11)8-13/h10-12H,3-9H2,1-2H3
InChIKeyPXMDTJNYOPWTLQ-UHFFFAOYSA-N
MW259.23 g/mol
LogP4.62
Rot. Bonds5

About 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane

3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane (PubChem CID 82934986) has the molecular formula C13H23Br and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane
PubChem CID82934986
Molecular FormulaC13H23Br
Molecular Weight259.23 g/mol
Exact Mass258.10
IUPAC Name3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane
SMILESCCC(CC)CC1(CBr)CC2CC2C1
InChIInChI=1S/C13H23Br/c1-3-10(4-2)6-13(9-14)7-11-5-12(11)8-13/h10-12H,3-9H2,1-2H3
InChIKeyPXMDTJNYOPWTLQ-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane?
The IUPAC name of 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane (CID 82934986) is 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane?
The canonical SMILES for 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane is CCC(CC)CC1(CBr)CC2CC2C1.
What is the InChIKey of 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane?
The InChIKey is PXMDTJNYOPWTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Br/c1-3-10(4-2)6-13(9-14)7-11-5-12(11)8-13/h10-12H,3-9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane?
3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane has a molecular weight of 259.23 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(2-ethylbutyl)bicyclo[3.1.0]hexane is sourced from PubChem (CID 82934986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).