2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene

C13H14Br2 — CID 123899170

IUPAC2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene
SMILESBrC1=CCC(CC2=CCC(Br)C=C2)C=C1
InChIInChI=1S/C13H14Br2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-3,5,7-8,11-12H,4,6,9H2
InChIKeyQJPVAOGCSBIWDY-UHFFFAOYSA-N
MW330.06 g/mol
LogP4.88
Rot. Bonds2

About 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene

2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene (PubChem CID 123899170) has the molecular formula C13H14Br2 and a molecular weight of 330.06 g/mol. Its IUPAC name is 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene
PubChem CID123899170
Molecular FormulaC13H14Br2
Molecular Weight330.06 g/mol
Exact Mass327.95
IUPAC Name2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene
SMILESBrC1=CCC(CC2=CCC(Br)C=C2)C=C1
InChIInChI=1S/C13H14Br2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-3,5,7-8,11-12H,4,6,9H2
InChIKeyQJPVAOGCSBIWDY-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene (CID 123899170) is 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene is BrC1=CCC(CC2=CCC(Br)C=C2)C=C1.
What is the InChIKey of 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene?
The InChIKey is QJPVAOGCSBIWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-3,5,7-8,11-12H,4,6,9H2.
What are the key properties of 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene?
2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene has a molecular weight of 330.06 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]cyclohexa-1,3-diene is sourced from PubChem (CID 123899170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).