3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one

C7H5BrO2 — CID 20718

IUPAC3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(Br)c1O
InChIInChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)
InChIKeyZWZVMMDEDBKUEC-UHFFFAOYSA-N
MW201.02 g/mol
LogP1.51
Rot. Bonds

About 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one

3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 20718) has the molecular formula C7H5BrO2 and a molecular weight of 201.02 g/mol. Its IUPAC name is 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID20718
Molecular FormulaC7H5BrO2
Molecular Weight201.02 g/mol
Exact Mass199.95
IUPAC Name3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(Br)c1O
InChIInChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)
InChIKeyZWZVMMDEDBKUEC-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.02
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tropolone
CID 10789
2,4,6-Cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-
CID 632205
3,7-Dibromotropolone
CID 624468
2-Hydroxycyclopenta-2,4-dien-1-one
CID 59881129
5-Fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156279102
2-Fluoro-7-hydroxycyclohepta-2,4,6-trien-1-one
CID 156279110
4-Fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156279129
3-Bromo-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156285120
3,5-Dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 624467
5-Bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 12442499
6-Bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 12681153
2-Bromo-7-hydroxy-4-methylcyclohepta-2,4,6-trien-1-one
CID 131851640

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 20718) is 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1ccccc(Br)c1O.
What is the InChIKey of 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is ZWZVMMDEDBKUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10).
What are the key properties of 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 201.02 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 20718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).