1-bromo-2-(1-cyclopropylethoxy)cycloheptane

C12H21BrO — CID 165489835

IUPAC1-bromo-2-(1-cyclopropylethoxy)cycloheptane
SMILESCC(OC1CCCCCC1Br)C1CC1
InChIInChI=1S/C12H21BrO/c1-9(10-7-8-10)14-12-6-4-2-3-5-11(12)13/h9-12H,2-8H2,1H3
InChIKeyKPSCJUNIUWUYRP-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.90
Rot. Bonds3

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

1-bromo-2-(1-cyclopropylethoxy)cycloheptane (PubChem CID 165489835) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-bromo-2-(1-cyclopropylethoxy)cycloheptane.

Molecular Properties

Compound Name1-bromo-2-(1-cyclopropylethoxy)cycloheptane
PubChem CID165489835
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name1-bromo-2-(1-cyclopropylethoxy)cycloheptane
SMILESCC(OC1CCCCCC1Br)C1CC1
InChIInChI=1S/C12H21BrO/c1-9(10-7-8-10)14-12-6-4-2-3-5-11(12)13/h9-12H,2-8H2,1H3
InChIKeyKPSCJUNIUWUYRP-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.90
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-cyclobutylethoxy)cycloheptane
CID 165489893
1-bromo-2-(1-ethoxypropan-2-yloxy)cycloheptane
CID 103490059
1-bromo-2-(1-phenylethoxy)cycloheptane
CID 55193248
1-bromo-2-(2-methylpropoxy)cyclohexane
CID 62111426
1-bromo-2-(3-methylbutoxy)cyclooctane
CID 114772941
3-bromo-4-(1-cyclopropylethoxy)thiolane 1,1-dioxide
CID 165495199
1-bromo-2-(2-propan-2-yloxyethoxy)cyclohexane
CID 62109249
1-bromo-2-pentan-2-yloxycyclopentane
CID 102984522
1-bromo-2-pentan-3-yloxycyclopentane
CID 165489513
1-methoxyethylcyclooctane
CID 58445596
(2-bromocyclopentyl)oxycyclooctane
CID 165493454
1,2-dibromocyclodecane
CID 73175476

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-cyclopropylethoxy)cycloheptane?
The IUPAC name of 1-bromo-2-(1-cyclopropylethoxy)cycloheptane (CID 165489835) is 1-bromo-2-(1-cyclopropylethoxy)cycloheptane.
What is the SMILES notation for 1-bromo-2-(1-cyclopropylethoxy)cycloheptane?
The canonical SMILES for 1-bromo-2-(1-cyclopropylethoxy)cycloheptane is CC(OC1CCCCCC1Br)C1CC1.
What is the InChIKey of 1-bromo-2-(1-cyclopropylethoxy)cycloheptane?
The InChIKey is KPSCJUNIUWUYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c1-9(10-7-8-10)14-12-6-4-2-3-5-11(12)13/h9-12H,2-8H2,1H3.
What are the key properties of 1-bromo-2-(1-cyclopropylethoxy)cycloheptane?
1-bromo-2-(1-cyclopropylethoxy)cycloheptane has a molecular weight of 261.20 g/mol, XLogP of 3.90, 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-cyclopropylethoxy)cycloheptane is sourced from PubChem (CID 165489835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).