3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one

C8H7BrO2 — CID 131851640

IUPAC3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(=O)c(O)c(Br)c1
InChIInChI=1S/C8H7BrO2/c1-5-2-3-7(10)8(11)6(9)4-5/h2-4H,1H3,(H,10,11)
InChIKeyZZHNPXVZXGCBML-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.82
Rot. Bonds

About 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one

3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 131851640) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
PubChem CID131851640
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(=O)c(O)c(Br)c1
InChIInChI=1S/C8H7BrO2/c1-5-2-3-7(10)8(11)6(9)4-5/h2-4H,1H3,(H,10,11)
InChIKeyZZHNPXVZXGCBML-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one (CID 131851640) is 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one is Cc1ccc(=O)c(O)c(Br)c1.
What is the InChIKey of 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ZZHNPXVZXGCBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-5-2-3-7(10)8(11)6(9)4-5/h2-4H,1H3,(H,10,11).
What are the key properties of 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 215.05 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 131851640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).