chrysene-5,6-dione

C18H10O2 — CID 16317

IUPACchrysene-5,6-dione
SMILESO=C1C(=O)c2c(ccc3ccccc23)-c2ccccc21
InChIInChI=1S/C18H10O2/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20/h1-10H
InChIKeyHZGMNNQOPOLCIG-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.89
Rot. Bonds

About chrysene-5,6-dione

chrysene-5,6-dione (PubChem CID 16317) has the molecular formula C18H10O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is chrysene-5,6-dione.

Molecular Properties

Compound Namechrysene-5,6-dione
PubChem CID16317
Molecular FormulaC18H10O2
Molecular Weight258.28 g/mol
Exact Mass258.07
IUPAC Namechrysene-5,6-dione
SMILESO=C1C(=O)c2c(ccc3ccccc23)-c2ccccc21
InChIInChI=1S/C18H10O2/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20/h1-10H
InChIKeyHZGMNNQOPOLCIG-UHFFFAOYSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-Methylanthraquinone
CID 6773
Phenalenone
CID 11050
1-Acetylnaphthalene
CID 13663
2-Ethylanthraquinone
CID 6772
2-tert-Butylanthraquinone
CID 66532
Dibenzo(b,def)chrysene-7,14-dione
CID 31412

Frequently Asked Questions

What is the IUPAC name of chrysene-5,6-dione?
The IUPAC name of chrysene-5,6-dione (CID 16317) is chrysene-5,6-dione.
What is the SMILES notation for chrysene-5,6-dione?
The canonical SMILES for chrysene-5,6-dione is O=C1C(=O)c2c(ccc3ccccc23)-c2ccccc21.
What is the InChIKey of chrysene-5,6-dione?
The InChIKey is HZGMNNQOPOLCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O2/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20/h1-10H.
What are the key properties of chrysene-5,6-dione?
chrysene-5,6-dione has a molecular weight of 258.28 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene-5,6-dione is sourced from PubChem (CID 16317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).