1-bromo-2-(1-cyclobutylethoxy)cycloheptane

C13H23BrO — CID 165489893

IUPAC1-bromo-2-(1-cyclobutylethoxy)cycloheptane
SMILESCC(OC1CCCCCC1Br)C1CCC1
InChIInChI=1S/C13H23BrO/c1-10(11-6-5-7-11)15-13-9-4-2-3-8-12(13)14/h10-13H,2-9H2,1H3
InChIKeySZSMAGIAUYBVRH-UHFFFAOYSA-N
MW275.23 g/mol
LogP4.29
Rot. Bonds3

About 1-bromo-2-(1-cyclobutylethoxy)cycloheptane

1-bromo-2-(1-cyclobutylethoxy)cycloheptane (PubChem CID 165489893) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-bromo-2-(1-cyclobutylethoxy)cycloheptane.

Molecular Properties

Compound Name1-bromo-2-(1-cyclobutylethoxy)cycloheptane
PubChem CID165489893
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name1-bromo-2-(1-cyclobutylethoxy)cycloheptane
SMILESCC(OC1CCCCCC1Br)C1CCC1
InChIInChI=1S/C13H23BrO/c1-10(11-6-5-7-11)15-13-9-4-2-3-8-12(13)14/h10-13H,2-9H2,1H3
InChIKeySZSMAGIAUYBVRH-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(1-cyclopropylethoxy)cycloheptane
CID 165489835
1-bromo-2-pentan-3-yloxycyclopentane
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1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane
CID 103490059
1-bromo-2-pentan-2-yloxycyclopentane
CID 102984522
1-bromo-2-(1-phenylethoxy)cycloheptane
CID 55193248
1-methoxyethylcyclooctane
CID 58445596
1-bromo-2-(2-methylpropoxy)cyclohexane
CID 62111426
1-bromo-2-(3-methylbutoxy)cyclooctane
CID 114772941
1-bromo-2-(2-propan-2-yloxyethoxy)cyclohexane
CID 62109249
1-(2-bromocyclopentyl)-2-methoxycyclohexane
CID 130586993
1-bromo-2-(4-methylpentoxy)cyclopentane
CID 62109918
3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide
CID 165495199

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-cyclobutylethoxy)cycloheptane?
The IUPAC name of 1-bromo-2-(1-cyclobutylethoxy)cycloheptane (CID 165489893) is 1-bromo-2-(1-cyclobutylethoxy)cycloheptane.
What is the SMILES notation for 1-bromo-2-(1-cyclobutylethoxy)cycloheptane?
The canonical SMILES for 1-bromo-2-(1-cyclobutylethoxy)cycloheptane is CC(OC1CCCCCC1Br)C1CCC1.
What is the InChIKey of 1-bromo-2-(1-cyclobutylethoxy)cycloheptane?
The InChIKey is SZSMAGIAUYBVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO/c1-10(11-6-5-7-11)15-13-9-4-2-3-8-12(13)14/h10-13H,2-9H2,1H3.
What are the key properties of 1-bromo-2-(1-cyclobutylethoxy)cycloheptane?
1-bromo-2-(1-cyclobutylethoxy)cycloheptane has a molecular weight of 275.23 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-cyclobutylethoxy)cycloheptane is sourced from PubChem (CID 165489893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).