pyrene-1,3,6,8-tetrone

C16H8O4 — CID 789242

IUPACpyrene-1,3,6,8-tetrone
SMILESO=C1CC(=O)c2ccc3c4c(ccc1c24)C(=O)CC3=O
InChIInChI=1S/C16H8O4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-4H,5-6H2
InChIKeyXRVXSWZJTJOYCE-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.38
Rot. Bonds

About pyrene-1,3,6,8-tetrone

pyrene-1,3,6,8-tetrone (PubChem CID 789242) has the molecular formula C16H8O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is pyrene-1,3,6,8-tetrone.

Molecular Properties

Compound Namepyrene-1,3,6,8-tetrone
PubChem CID789242
Molecular FormulaC16H8O4
Molecular Weight264.24 g/mol
Exact Mass264.04
IUPAC Namepyrene-1,3,6,8-tetrone
SMILESO=C1CC(=O)c2ccc3c4c(ccc1c24)C(=O)CC3=O
InChIInChI=1S/C16H8O4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-4H,5-6H2
InChIKeyXRVXSWZJTJOYCE-UHFFFAOYSA-N
XLogP2.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Anthraquinone
CID 6780
9,10-Phenanthrenedione
CID 6763
Anthrone
CID 7018
Benzanthrone
CID 6697
2-Acetylnaphthalene
CID 7122
Miltirone
CID 160142
2-Ethylanthraquinone
CID 6772
2-Methylanthraquinone
CID 6773
Phenalenone
CID 11050
2-tert-Butylanthraquinone
CID 66532
6-Acetyltetralin
CID 69885
2-tert-Amylanthraquinone
CID 122909

Frequently Asked Questions

What is the IUPAC name of pyrene-1,3,6,8-tetrone?
The IUPAC name of pyrene-1,3,6,8-tetrone (CID 789242) is pyrene-1,3,6,8-tetrone.
What is the SMILES notation for pyrene-1,3,6,8-tetrone?
The canonical SMILES for pyrene-1,3,6,8-tetrone is O=C1CC(=O)c2ccc3c4c(ccc1c24)C(=O)CC3=O.
What is the InChIKey of pyrene-1,3,6,8-tetrone?
The InChIKey is XRVXSWZJTJOYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-4H,5-6H2.
What are the key properties of pyrene-1,3,6,8-tetrone?
pyrene-1,3,6,8-tetrone has a molecular weight of 264.24 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1,3,6,8-tetrone is sourced from PubChem (CID 789242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).