3-(1-bromobutyl)cyclohexa-1,4-diene

C10H15Br — CID 69013117

IUPAC3-(1-bromobutyl)cyclohexa-1,4-diene
SMILESCCCC(Br)C1C=CCC=C1
InChIInChI=1S/C10H15Br/c1-2-6-10(11)9-7-4-3-5-8-9/h4-5,7-10H,2-3,6H2,1H3
InChIKeyMPVBJIYNAFKBPY-UHFFFAOYSA-N
MW215.13 g/mol
LogP3.68
Rot. Bonds3

About 3-(1-bromobutyl)cyclohexa-1,4-diene

3-(1-bromobutyl)cyclohexa-1,4-diene (PubChem CID 69013117) has the molecular formula C10H15Br and a molecular weight of 215.13 g/mol. Its IUPAC name is 3-(1-bromobutyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(1-bromobutyl)cyclohexa-1,4-diene
PubChem CID69013117
Molecular FormulaC10H15Br
Molecular Weight215.13 g/mol
Exact Mass214.04
IUPAC Name3-(1-bromobutyl)cyclohexa-1,4-diene
SMILESCCCC(Br)C1C=CCC=C1
InChIInChI=1S/C10H15Br/c1-2-6-10(11)9-7-4-3-5-8-9/h4-5,7-10H,2-3,6H2,1H3
InChIKeyMPVBJIYNAFKBPY-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromobutyl)cyclohexa-1,4-diene?
The IUPAC name of 3-(1-bromobutyl)cyclohexa-1,4-diene (CID 69013117) is 3-(1-bromobutyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-(1-bromobutyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-(1-bromobutyl)cyclohexa-1,4-diene is CCCC(Br)C1C=CCC=C1.
What is the InChIKey of 3-(1-bromobutyl)cyclohexa-1,4-diene?
The InChIKey is MPVBJIYNAFKBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Br/c1-2-6-10(11)9-7-4-3-5-8-9/h4-5,7-10H,2-3,6H2,1H3.
What are the key properties of 3-(1-bromobutyl)cyclohexa-1,4-diene?
3-(1-bromobutyl)cyclohexa-1,4-diene has a molecular weight of 215.13 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromobutyl)cyclohexa-1,4-diene is sourced from PubChem (CID 69013117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).