2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione

C12H15BrO2 — CID 101191247

IUPAC2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(C)C(=O)C(Br)=C(C)C1=O
InChIInChI=1S/C12H15BrO2/c1-4-5-6-9-7(2)12(15)10(13)8(3)11(9)14/h4-6H2,1-3H3
InChIKeyLYBFTRRMRFKIRI-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.31
Rot. Bonds3

About 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione

2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 101191247) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID101191247
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(C)C(=O)C(Br)=C(C)C1=O
InChIInChI=1S/C12H15BrO2/c1-4-5-6-9-7(2)12(15)10(13)8(3)11(9)14/h4-6H2,1-3H3
InChIKeyLYBFTRRMRFKIRI-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione (CID 101191247) is 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione is CCCCC1=C(C)C(=O)C(Br)=C(C)C1=O.
What is the InChIKey of 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LYBFTRRMRFKIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-4-5-6-9-7(2)12(15)10(13)8(3)11(9)14/h4-6H2,1-3H3.
What are the key properties of 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 271.15 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-butyl-3,6-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101191247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).