benzo[b]pyrene-1,6-dione

C20H10O2 — CID 18300

IUPACbenzo[b]pyrene-1,6-dione
SMILESO=C1C=Cc2ccc3c4c(ccc1c24)-c1ccccc1C3=O
InChIInChI=1S/C20H10O2/c21-17-10-6-11-5-7-16-19-13(8-9-15(17)18(11)19)12-3-1-2-4-14(12)20(16)22/h1-10H
InChIKeyOXWHZARNAGLRFL-UHFFFAOYSA-N
MW282.30 g/mol
LogP4.26
Rot. Bonds

About benzo[b]pyrene-1,6-dione

benzo[b]pyrene-1,6-dione (PubChem CID 18300) has the molecular formula C20H10O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is benzo[b]pyrene-1,6-dione.

Molecular Properties

Compound Namebenzo[b]pyrene-1,6-dione
PubChem CID18300
Molecular FormulaC20H10O2
Molecular Weight282.30 g/mol
Exact Mass282.07
IUPAC Namebenzo[b]pyrene-1,6-dione
SMILESO=C1C=Cc2ccc3c4c(ccc1c24)-c1ccccc1C3=O
InChIInChI=1S/C20H10O2/c21-17-10-6-11-5-7-16-19-13(8-9-15(17)18(11)19)12-3-1-2-4-14(12)20(16)22/h1-10H
InChIKeyOXWHZARNAGLRFL-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

Analyze benzo[b]pyrene-1,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6780
CID 6780
CID 6763
CID 6763
CID 7018
CID 7018
CID 6697
CID 6697
CID 7122
CID 7122
CID 160142
CID 160142
CID 6772
CID 6772
CID 6773
CID 6773
CID 11050
CID 11050
CID 6201
CID 6201
CID 13663
CID 13663
CID 66532
CID 66532

Frequently Asked Questions

What is the IUPAC name of benzo[b]pyrene-1,6-dione?
The IUPAC name of benzo[b]pyrene-1,6-dione (CID 18300) is benzo[b]pyrene-1,6-dione.
What is the SMILES notation for benzo[b]pyrene-1,6-dione?
The canonical SMILES for benzo[b]pyrene-1,6-dione is O=C1C=Cc2ccc3c4c(ccc1c24)-c1ccccc1C3=O.
What is the InChIKey of benzo[b]pyrene-1,6-dione?
The InChIKey is OXWHZARNAGLRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O2/c21-17-10-6-11-5-7-16-19-13(8-9-15(17)18(11)19)12-3-1-2-4-14(12)20(16)22/h1-10H.
What are the key properties of benzo[b]pyrene-1,6-dione?
benzo[b]pyrene-1,6-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[b]pyrene-1,6-dione is sourced from PubChem (CID 18300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).