2-(bromomethyl)butoxycycloheptane

C12H23BrO — CID 64995040

IUPAC2-(bromomethyl)butoxycycloheptane
SMILESCCC(CBr)COC1CCCCCC1
InChIInChI=1S/C12H23BrO/c1-2-11(9-13)10-14-12-7-5-3-4-6-8-12/h11-12H,2-10H2,1H3
InChIKeyBXNRNUVOWUMWFT-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.15
Rot. Bonds5

About 2-(bromomethyl)butoxycycloheptane

2-(bromomethyl)butoxycycloheptane (PubChem CID 64995040) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-(bromomethyl)butoxycycloheptane.

Molecular Properties

Compound Name2-(bromomethyl)butoxycycloheptane
PubChem CID64995040
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name2-(bromomethyl)butoxycycloheptane
SMILESCCC(CBr)COC1CCCCCC1
InChIInChI=1S/C12H23BrO/c1-2-11(9-13)10-14-12-7-5-3-4-6-8-12/h11-12H,2-10H2,1H3
InChIKeyBXNRNUVOWUMWFT-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(bromomethyl)butoxycycloheptane?
The IUPAC name of 2-(bromomethyl)butoxycycloheptane (CID 64995040) is 2-(bromomethyl)butoxycycloheptane.
What is the SMILES notation for 2-(bromomethyl)butoxycycloheptane?
The canonical SMILES for 2-(bromomethyl)butoxycycloheptane is CCC(CBr)COC1CCCCCC1.
What is the InChIKey of 2-(bromomethyl)butoxycycloheptane?
The InChIKey is BXNRNUVOWUMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-2-11(9-13)10-14-12-7-5-3-4-6-8-12/h11-12H,2-10H2,1H3.
What are the key properties of 2-(bromomethyl)butoxycycloheptane?
2-(bromomethyl)butoxycycloheptane has a molecular weight of 263.22 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)butoxycycloheptane is sourced from PubChem (CID 64995040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).