5-(2-bromoethyl)cyclohexa-1,3-diene

C8H11Br — CID 89361200

IUPAC5-(2-bromoethyl)cyclohexa-1,3-diene
SMILESBrCCC1C=CC=CC1
InChIInChI=1S/C8H11Br/c9-7-6-8-4-2-1-3-5-8/h1-4,8H,5-7H2
InChIKeyPPHOYLYVCPPNFC-UHFFFAOYSA-N
MW187.08 g/mol
LogP2.90
Rot. Bonds2

About 5-(2-bromoethyl)cyclohexa-1,3-diene

5-(2-bromoethyl)cyclohexa-1,3-diene (PubChem CID 89361200) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is 5-(2-bromoethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-bromoethyl)cyclohexa-1,3-diene
PubChem CID89361200
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name5-(2-bromoethyl)cyclohexa-1,3-diene
SMILESBrCCC1C=CC=CC1
InChIInChI=1S/C8H11Br/c9-7-6-8-4-2-1-3-5-8/h1-4,8H,5-7H2
InChIKeyPPHOYLYVCPPNFC-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.08
LogP ≤ 52.90
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-(2-bromoethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(2-bromoethyl)cyclohexa-1,3-diene (CID 89361200) is 5-(2-bromoethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-bromoethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(2-bromoethyl)cyclohexa-1,3-diene is BrCCC1C=CC=CC1.
What is the InChIKey of 5-(2-bromoethyl)cyclohexa-1,3-diene?
The InChIKey is PPHOYLYVCPPNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br/c9-7-6-8-4-2-1-3-5-8/h1-4,8H,5-7H2.
What are the key properties of 5-(2-bromoethyl)cyclohexa-1,3-diene?
5-(2-bromoethyl)cyclohexa-1,3-diene has a molecular weight of 187.08 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89361200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).