3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one

C11H10Br2O2 — CID 14616513

IUPAC3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
SMILESC/C(=C\Br)c1cc(C)cc(Br)c(O)c1=O
InChIInChI=1S/C11H10Br2O2/c1-6-3-8(7(2)5-12)10(14)11(15)9(13)4-6/h3-5H,1-2H3,(H,14,15)/b7-5+
InChIKeyUBOLDXZVPVFBGK-FNORWQNLSA-N
MW334.01 g/mol
LogP3.58
Rot. Bonds1

About 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one

3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 14616513) has the molecular formula C11H10Br2O2 and a molecular weight of 334.01 g/mol. Its IUPAC name is 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
PubChem CID14616513
Molecular FormulaC11H10Br2O2
Molecular Weight334.01 g/mol
Exact Mass331.90
IUPAC Name3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
SMILESC/C(=C\Br)c1cc(C)cc(Br)c(O)c1=O
InChIInChI=1S/C11H10Br2O2/c1-6-3-8(7(2)5-12)10(14)11(15)9(13)4-6/h3-5H,1-2H3,(H,14,15)/b7-5+
InChIKeyUBOLDXZVPVFBGK-FNORWQNLSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.01
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one (CID 14616513) is 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one is C/C(=C\Br)c1cc(C)cc(Br)c(O)c1=O.
What is the InChIKey of 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is UBOLDXZVPVFBGK-FNORWQNLSA-N. The full InChI is InChI=1S/C11H10Br2O2/c1-6-3-8(7(2)5-12)10(14)11(15)9(13)4-6/h3-5H,1-2H3,(H,14,15)/b7-5+.
What are the key properties of 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 334.01 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 14616513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).