benzo[a]pyrene-3,6-dione

C20H10O2 — CID 18301

IUPACbenzo[a]pyrene-3,6-dione
SMILESO=C1C=Cc2ccc3c4c(ccc1c24)C(=O)c1ccccc1-3
InChIInChI=1S/C20H10O2/c21-17-10-6-11-5-7-13-12-3-1-2-4-14(12)20(22)16-9-8-15(17)18(11)19(13)16/h1-10H
InChIKeyMYRYNZSMCVOJHZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP4.26
Rot. Bonds

About benzo[a]pyrene-3,6-dione

benzo[a]pyrene-3,6-dione (PubChem CID 18301) has the molecular formula C20H10O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is benzo[a]pyrene-3,6-dione.

Molecular Properties

Compound Namebenzo[a]pyrene-3,6-dione
PubChem CID18301
Molecular FormulaC20H10O2
Molecular Weight282.30 g/mol
Exact Mass282.07
IUPAC Namebenzo[a]pyrene-3,6-dione
SMILESO=C1C=Cc2ccc3c4c(ccc1c24)C(=O)c1ccccc1-3
InChIInChI=1S/C20H10O2/c21-17-10-6-11-5-7-13-12-3-1-2-4-14(12)20(22)16-9-8-15(17)18(11)19(13)16/h1-10H
InChIKeyMYRYNZSMCVOJHZ-UHFFFAOYSA-N
XLogP4.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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 benzo[a]pyrene-3,6-dione?
The IUPAC name of benzo[a]pyrene-3,6-dione (CID 18301) is benzo[a]pyrene-3,6-dione.
What is the SMILES notation for benzo[a]pyrene-3,6-dione?
The canonical SMILES for benzo[a]pyrene-3,6-dione is O=C1C=Cc2ccc3c4c(ccc1c24)C(=O)c1ccccc1-3.
What is the InChIKey of benzo[a]pyrene-3,6-dione?
The InChIKey is MYRYNZSMCVOJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O2/c21-17-10-6-11-5-7-13-12-3-1-2-4-14(12)20(22)16-9-8-15(17)18(11)19(13)16/h1-10H.
What are the key properties of benzo[a]pyrene-3,6-dione?
benzo[a]pyrene-3,6-dione has a molecular weight of 282.30 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]pyrene-3,6-dione is sourced from PubChem (CID 18301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).