1-bromo-1-ethynylcyclohexane

C8H11Br — CID 12617762

IUPAC1-bromo-1-ethynylcyclohexane
SMILESC#CC1(Br)CCCCC1
InChIInChI=1S/C8H11Br/c1-2-8(9)6-4-3-5-7-8/h1H,3-7H2
InChIKeyHQXVYAHFTSMXQI-UHFFFAOYSA-N
MW187.08 g/mol
LogP2.72
Rot. Bonds

About 1-bromo-1-ethynylcyclohexane

1-bromo-1-ethynylcyclohexane (PubChem CID 12617762) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is 1-bromo-1-ethynylcyclohexane.

Molecular Properties

Compound Name1-bromo-1-ethynylcyclohexane
PubChem CID12617762
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name1-bromo-1-ethynylcyclohexane
SMILESC#CC1(Br)CCCCC1
InChIInChI=1S/C8H11Br/c1-2-8(9)6-4-3-5-7-8/h1H,3-7H2
InChIKeyHQXVYAHFTSMXQI-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.08
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-ethynylcyclohexane?
The IUPAC name of 1-bromo-1-ethynylcyclohexane (CID 12617762) is 1-bromo-1-ethynylcyclohexane.
What is the SMILES notation for 1-bromo-1-ethynylcyclohexane?
The canonical SMILES for 1-bromo-1-ethynylcyclohexane is C#CC1(Br)CCCCC1.
What is the InChIKey of 1-bromo-1-ethynylcyclohexane?
The InChIKey is HQXVYAHFTSMXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br/c1-2-8(9)6-4-3-5-7-8/h1H,3-7H2.
What are the key properties of 1-bromo-1-ethynylcyclohexane?
1-bromo-1-ethynylcyclohexane has a molecular weight of 187.08 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-ethynylcyclohexane is sourced from PubChem (CID 12617762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).