3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one

C7H4Br2O2 — CID 624468

IUPAC3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1c(Br)cccc(Br)c1O
InChIInChI=1S/C7H4Br2O2/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H,10,11)
InChIKeyRSXVFMVFPPBRGL-UHFFFAOYSA-N
MW279.91 g/mol
LogP2.28
Rot. Bonds

About 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one

3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 624468) has the molecular formula C7H4Br2O2 and a molecular weight of 279.91 g/mol. Its IUPAC name is 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID624468
Molecular FormulaC7H4Br2O2
Molecular Weight279.91 g/mol
Exact Mass277.86
IUPAC Name3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1c(Br)cccc(Br)c1O
InChIInChI=1S/C7H4Br2O2/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H,10,11)
InChIKeyRSXVFMVFPPBRGL-UHFFFAOYSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.91
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 624468) is 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1c(Br)cccc(Br)c1O.
What is the InChIKey of 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is RSXVFMVFPPBRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2O2/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H,10,11).
What are the key properties of 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one?
3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 279.91 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 624468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).