5-bromo-1-tert-butylcyclohexa-1,3-diene

C10H15Br — CID 173042940

IUPAC5-bromo-1-tert-butylcyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=CC(Br)C1
InChIInChI=1S/C10H15Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4-6,9H,7H2,1-3H3
InChIKeyRNOVIIJVDGEGMW-UHFFFAOYSA-N
MW215.13 g/mol
LogP3.68
Rot. Bonds

About 5-bromo-1-tert-butylcyclohexa-1,3-diene

5-bromo-1-tert-butylcyclohexa-1,3-diene (PubChem CID 173042940) has the molecular formula C10H15Br and a molecular weight of 215.13 g/mol. Its IUPAC name is 5-bromo-1-tert-butylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-1-tert-butylcyclohexa-1,3-diene
PubChem CID173042940
Molecular FormulaC10H15Br
Molecular Weight215.13 g/mol
Exact Mass214.04
IUPAC Name5-bromo-1-tert-butylcyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=CC(Br)C1
InChIInChI=1S/C10H15Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4-6,9H,7H2,1-3H3
InChIKeyRNOVIIJVDGEGMW-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-tert-butylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-1-tert-butylcyclohexa-1,3-diene (CID 173042940) is 5-bromo-1-tert-butylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-1-tert-butylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-1-tert-butylcyclohexa-1,3-diene is CC(C)(C)C1=CC=CC(Br)C1.
What is the InChIKey of 5-bromo-1-tert-butylcyclohexa-1,3-diene?
The InChIKey is RNOVIIJVDGEGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4-6,9H,7H2,1-3H3.
What are the key properties of 5-bromo-1-tert-butylcyclohexa-1,3-diene?
5-bromo-1-tert-butylcyclohexa-1,3-diene has a molecular weight of 215.13 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-tert-butylcyclohexa-1,3-diene is sourced from PubChem (CID 173042940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).