2-bromo-3,5,5-trimethylcyclohexa-1,3-diene

C9H13Br — CID 70120358

IUPAC2-bromo-3,5,5-trimethylcyclohexa-1,3-diene
SMILESCC1=CC(C)(C)CC=C1Br
InChIInChI=1S/C9H13Br/c1-7-6-9(2,3)5-4-8(7)10/h4,6H,5H2,1-3H3
InChIKeyNJTPEWFAPRZDIY-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.64
Rot. Bonds

About 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene

2-bromo-3,5,5-trimethylcyclohexa-1,3-diene (PubChem CID 70120358) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-3,5,5-trimethylcyclohexa-1,3-diene
PubChem CID70120358
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name2-bromo-3,5,5-trimethylcyclohexa-1,3-diene
SMILESCC1=CC(C)(C)CC=C1Br
InChIInChI=1S/C9H13Br/c1-7-6-9(2,3)5-4-8(7)10/h4,6H,5H2,1-3H3
InChIKeyNJTPEWFAPRZDIY-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-Dibromodurene
CID 20507679
4-Brom-p-xylol
CID 21285705
1-Bromstyrol
CID 21877402
4-Bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene
CID 59369637
1-Bromo-2-fluoro-6,6-dimethylcyclohexa-1,3-diene
CID 132196983
2-Bromo-1-fluoro-6,6-dimethylcyclohexa-1,3-diene
CID 134404640
3-Bromo-1-fluoro-5,5-dimethylcyclohexa-1,3-diene
CID 134426487
6-Bromo-1-fluoro-3,6-dimethylcyclohexa-1,3-diene
CID 152952411
2-Bromo-3-ethyl-5-fluorocyclohexa-1,3-diene
CID 172369817
3-Bromo-5,5-dimethyl-1,3-heptadiene
CID 129659956
1-Bromoethylbenzene;rutherfordium
CID 134855619
2-Bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene
CID 143522173

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene (CID 70120358) is 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene is CC1=CC(C)(C)CC=C1Br.
What is the InChIKey of 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene?
The InChIKey is NJTPEWFAPRZDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c1-7-6-9(2,3)5-4-8(7)10/h4,6H,5H2,1-3H3.
What are the key properties of 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene?
2-bromo-3,5,5-trimethylcyclohexa-1,3-diene has a molecular weight of 201.11 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,5,5-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70120358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).