phenalen-1-one

C13H8O — CID 11050

IUPACphenalen-1-one
SMILESO=C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H
InChIKeyWWBGWPHHLRSTFI-UHFFFAOYSA-N
MW180.21 g/mol
LogP3.05
Rot. Bonds

About phenalen-1-one

phenalen-1-one (PubChem CID 11050) has the molecular formula C13H8O and a molecular weight of 180.21 g/mol. Its IUPAC name is phenalen-1-one.

Molecular Properties

Compound Namephenalen-1-one
PubChem CID11050
Molecular FormulaC13H8O
Molecular Weight180.21 g/mol
Exact Mass180.06
IUPAC Namephenalen-1-one
SMILESO=C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H
InChIKeyWWBGWPHHLRSTFI-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of phenalen-1-one?
The IUPAC name of phenalen-1-one (CID 11050) is phenalen-1-one.
What is the SMILES notation for phenalen-1-one?
The canonical SMILES for phenalen-1-one is O=C1C=Cc2cccc3cccc1c23.
What is the InChIKey of phenalen-1-one?
The InChIKey is WWBGWPHHLRSTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H.
What are the key properties of phenalen-1-one?
phenalen-1-one has a molecular weight of 180.21 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenalen-1-one is sourced from PubChem (CID 11050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).