1-bromo-3-hexylcycloheptane

C13H25Br — CID 64508523

IUPAC1-bromo-3-hexylcycloheptane
SMILESCCCCCCC1CCCCC(Br)C1
InChIInChI=1S/C13H25Br/c1-2-3-4-5-8-12-9-6-7-10-13(14)11-12/h12-13H,2-11H2,1H3
InChIKeyXRUKRXJZFOTYEM-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.30
Rot. Bonds5

About 1-bromo-3-hexylcycloheptane

1-bromo-3-hexylcycloheptane (PubChem CID 64508523) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-bromo-3-hexylcycloheptane.

Molecular Properties

Compound Name1-bromo-3-hexylcycloheptane
PubChem CID64508523
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name1-bromo-3-hexylcycloheptane
SMILESCCCCCCC1CCCCC(Br)C1
InChIInChI=1S/C13H25Br/c1-2-3-4-5-8-12-9-6-7-10-13(14)11-12/h12-13H,2-11H2,1H3
InChIKeyXRUKRXJZFOTYEM-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-3-hexylcycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-3-heptylcyclopentane
CID 64509382
1,3-diheptylcyclohexane
CID 19973333
1-bromo-3-butylcyclopentane
CID 64508261
tetradecylcyclododecane
CID 169026037
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
1,3-dipentylcyclohexane
CID 54105663
octylcyclotetradecane
CID 175261841
1-bromo-3-(3-ethoxypropyl)cycloheptane
CID 65177683
azane;heptylcyclohexane
CID 121434222
1-chloro-3-octylcycloheptane
CID 64508409
1-hexyl-3,9-dimethylcyclononadecane
CID 59972329

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-hexylcycloheptane?
The IUPAC name of 1-bromo-3-hexylcycloheptane (CID 64508523) is 1-bromo-3-hexylcycloheptane.
What is the SMILES notation for 1-bromo-3-hexylcycloheptane?
The canonical SMILES for 1-bromo-3-hexylcycloheptane is CCCCCCC1CCCCC(Br)C1.
What is the InChIKey of 1-bromo-3-hexylcycloheptane?
The InChIKey is XRUKRXJZFOTYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-2-3-4-5-8-12-9-6-7-10-13(14)11-12/h12-13H,2-11H2,1H3.
What are the key properties of 1-bromo-3-hexylcycloheptane?
1-bromo-3-hexylcycloheptane has a molecular weight of 261.25 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-hexylcycloheptane is sourced from PubChem (CID 64508523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).