3-bromopropa-1,2-dienylcyclohexane

C9H13Br — CID 135039911

IUPAC3-bromopropa-1,2-dienylcyclohexane
SMILESBrC=C=CC1CCCCC1
InChIInChI=1S/C9H13Br/c10-8-4-7-9-5-2-1-3-6-9/h7-9H,1-3,5-6H2
InChIKeyXTJMBRIBHFPLQI-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.63
Rot. Bonds1

About 3-bromopropa-1,2-dienylcyclohexane

3-bromopropa-1,2-dienylcyclohexane (PubChem CID 135039911) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 3-bromopropa-1,2-dienylcyclohexane.

Molecular Properties

Compound Name3-bromopropa-1,2-dienylcyclohexane
PubChem CID135039911
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name3-bromopropa-1,2-dienylcyclohexane
SMILESBrC=C=CC1CCCCC1
InChIInChI=1S/C9H13Br/c10-8-4-7-9-5-2-1-3-6-9/h7-9H,1-3,5-6H2
InChIKeyXTJMBRIBHFPLQI-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropa-1,2-dienylcyclohexane?
The IUPAC name of 3-bromopropa-1,2-dienylcyclohexane (CID 135039911) is 3-bromopropa-1,2-dienylcyclohexane.
What is the SMILES notation for 3-bromopropa-1,2-dienylcyclohexane?
The canonical SMILES for 3-bromopropa-1,2-dienylcyclohexane is BrC=C=CC1CCCCC1.
What is the InChIKey of 3-bromopropa-1,2-dienylcyclohexane?
The InChIKey is XTJMBRIBHFPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c10-8-4-7-9-5-2-1-3-6-9/h7-9H,1-3,5-6H2.
What are the key properties of 3-bromopropa-1,2-dienylcyclohexane?
3-bromopropa-1,2-dienylcyclohexane has a molecular weight of 201.11 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropa-1,2-dienylcyclohexane is sourced from PubChem (CID 135039911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).