5-bromo-5-ethylcyclohexa-1,3-diene

C8H11Br — CID 53401395

IUPAC5-bromo-5-ethylcyclohexa-1,3-diene
SMILESCCC1(Br)C=CC=CC1
InChIInChI=1S/C8H11Br/c1-2-8(9)6-4-3-5-7-8/h3-6H,2,7H2,1H3
InChIKeyNNVHOVUTBOPOKO-UHFFFAOYSA-N
MW187.08 g/mol
LogP3.05
Rot. Bonds1

About 5-bromo-5-ethylcyclohexa-1,3-diene

5-bromo-5-ethylcyclohexa-1,3-diene (PubChem CID 53401395) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is 5-bromo-5-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-ethylcyclohexa-1,3-diene
PubChem CID53401395
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name5-bromo-5-ethylcyclohexa-1,3-diene
SMILESCCC1(Br)C=CC=CC1
InChIInChI=1S/C8H11Br/c1-2-8(9)6-4-3-5-7-8/h3-6H,2,7H2,1H3
InChIKeyNNVHOVUTBOPOKO-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.08
LogP ≤ 53.05
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 5-bromo-5-ethylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-ethylcyclohexa-1,3-diene (CID 53401395) is 5-bromo-5-ethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-ethylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-ethylcyclohexa-1,3-diene is CCC1(Br)C=CC=CC1.
What is the InChIKey of 5-bromo-5-ethylcyclohexa-1,3-diene?
The InChIKey is NNVHOVUTBOPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br/c1-2-8(9)6-4-3-5-7-8/h3-6H,2,7H2,1H3.
What are the key properties of 5-bromo-5-ethylcyclohexa-1,3-diene?
5-bromo-5-ethylcyclohexa-1,3-diene has a molecular weight of 187.08 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 53401395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).