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

C7H6O2 — CID 10789

IUPAC2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1O
InChIInChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
InChIKeyMDYOLVRUBBJPFM-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.75
Rot. Bonds

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

2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 10789) has the molecular formula C7H6O2 and a molecular weight of 122.12 g/mol. Its IUPAC name is 2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID10789
Molecular FormulaC7H6O2
Molecular Weight122.12 g/mol
Exact Mass122.04
IUPAC Name2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1O
InChIInChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
InChIKeyMDYOLVRUBBJPFM-UHFFFAOYSA-N
XLogP0.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxycyclohepta-2,4,6-trien-1-one (CID 10789) is 2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1cccccc1O.
What is the InChIKey of 2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is MDYOLVRUBBJPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9).
What are the key properties of 2-hydroxycyclohepta-2,4,6-trien-1-one?
2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 122.12 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).