3-bromo-1-propan-2-ylcyclohexa-1,3-diene

C9H13Br — CID 22253898

IUPAC3-bromo-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(Br)=CCC1
InChIInChI=1S/C9H13Br/c1-7(2)8-4-3-5-9(10)6-8/h5-7H,3-4H2,1-2H3
InChIKeyOQMJMKLGGXDZHL-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.64
Rot. Bonds1

About 3-bromo-1-propan-2-ylcyclohexa-1,3-diene

3-bromo-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 22253898) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 3-bromo-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-bromo-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID22253898
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name3-bromo-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(Br)=CCC1
InChIInChI=1S/C9H13Br/c1-7(2)8-4-3-5-9(10)6-8/h5-7H,3-4H2,1-2H3
InChIKeyOQMJMKLGGXDZHL-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 3-bromo-1-propan-2-ylcyclohexa-1,3-diene (CID 22253898) is 3-bromo-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 3-bromo-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 3-bromo-1-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CC(Br)=CCC1.
What is the InChIKey of 3-bromo-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is OQMJMKLGGXDZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c1-7(2)8-4-3-5-9(10)6-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-bromo-1-propan-2-ylcyclohexa-1,3-diene?
3-bromo-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 201.11 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 22253898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).