3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C10H10Br2O2 — CID 629503

IUPAC3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cc(=O)c(O)c(Br)cc1Br
InChIInChI=1S/C10H10Br2O2/c1-5(2)6-3-9(13)10(14)8(12)4-7(6)11/h3-5H,1-2H3,(H,13,14)
InChIKeyMCFCJAYMTITVHV-UHFFFAOYSA-N
MW322.00 g/mol
LogP3.40
Rot. Bonds1

About 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 629503) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID629503
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cc(=O)c(O)c(Br)cc1Br
InChIInChI=1S/C10H10Br2O2/c1-5(2)6-3-9(13)10(14)8(12)4-7(6)11/h3-5H,1-2H3,(H,13,14)
InChIKeyMCFCJAYMTITVHV-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one 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 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 629503) is 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1cc(=O)c(O)c(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is MCFCJAYMTITVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c1-5(2)6-3-9(13)10(14)8(12)4-7(6)11/h3-5H,1-2H3,(H,13,14).
What are the key properties of 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 322.00 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 629503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).