pyrene-1,8-dione

C16H8O2 — CID 16820

IUPACpyrene-1,8-dione
SMILESO=C1C=Cc2ccc3c4c(ccc1c24)C(=O)C=C3
InChIInChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H
InChIKeyXETOQIJGUBNXLQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.26
Rot. Bonds

About pyrene-1,8-dione

pyrene-1,8-dione (PubChem CID 16820) has the molecular formula C16H8O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is pyrene-1,8-dione.

Molecular Properties

Compound Namepyrene-1,8-dione
PubChem CID16820
Molecular FormulaC16H8O2
Molecular Weight232.24 g/mol
Exact Mass232.05
IUPAC Namepyrene-1,8-dione
SMILESO=C1C=Cc2ccc3c4c(ccc1c24)C(=O)C=C3
InChIInChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H
InChIKeyXETOQIJGUBNXLQ-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-Naphthoquinone
CID 8530
Benzophenone
CID 3102
Menadione
CID 4055
Anthraquinone
CID 6780
Menatetrenone
CID 5282367
1,2-Naphthoquinone
CID 10667
9,10-Phenanthrenedione
CID 6763
Dibenzoylmethane
CID 8433
Anthrone
CID 7018
Tonalide
CID 89440
Benzanthrone
CID 6697
1-Naphthaldehyde
CID 6195

Frequently Asked Questions

What is the IUPAC name of pyrene-1,8-dione?
The IUPAC name of pyrene-1,8-dione (CID 16820) is pyrene-1,8-dione.
What is the SMILES notation for pyrene-1,8-dione?
The canonical SMILES for pyrene-1,8-dione is O=C1C=Cc2ccc3c4c(ccc1c24)C(=O)C=C3.
What is the InChIKey of pyrene-1,8-dione?
The InChIKey is XETOQIJGUBNXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H.
What are the key properties of pyrene-1,8-dione?
pyrene-1,8-dione has a molecular weight of 232.24 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1,8-dione is sourced from PubChem (CID 16820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).