benzo[b]pyrene-6,12-dione

C20H10O2 — CID 18299

IUPACbenzo[b]pyrene-6,12-dione
SMILESO=c1c2ccc3cccc4c(=O)cc(c5ccccc15)-c2c34
InChIInChI=1S/C20H10O2/c21-17-10-16-12-5-1-2-6-13(12)20(22)15-9-8-11-4-3-7-14(17)18(11)19(15)16/h1-10H
InChIKeyHSJQJGAVYCLWJA-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.85
Rot. Bonds

About benzo[b]pyrene-6,12-dione

benzo[b]pyrene-6,12-dione (PubChem CID 18299) has the molecular formula C20H10O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is benzo[b]pyrene-6,12-dione.

Molecular Properties

Compound Namebenzo[b]pyrene-6,12-dione
PubChem CID18299
Molecular FormulaC20H10O2
Molecular Weight282.30 g/mol
Exact Mass282.07
IUPAC Namebenzo[b]pyrene-6,12-dione
SMILESO=c1c2ccc3cccc4c(=O)cc(c5ccccc15)-c2c34
InChIInChI=1S/C20H10O2/c21-17-10-16-12-5-1-2-6-13(12)20(22)15-9-8-11-4-3-7-14(17)18(11)19(15)16/h1-10H
InChIKeyHSJQJGAVYCLWJA-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[b]pyrene-6,12-dione?
The IUPAC name of benzo[b]pyrene-6,12-dione (CID 18299) is benzo[b]pyrene-6,12-dione.
What is the SMILES notation for benzo[b]pyrene-6,12-dione?
The canonical SMILES for benzo[b]pyrene-6,12-dione is O=c1c2ccc3cccc4c(=O)cc(c5ccccc15)-c2c34.
What is the InChIKey of benzo[b]pyrene-6,12-dione?
The InChIKey is HSJQJGAVYCLWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O2/c21-17-10-16-12-5-1-2-6-13(12)20(22)15-9-8-11-4-3-7-14(17)18(11)19(15)16/h1-10H.
What are the key properties of benzo[b]pyrene-6,12-dione?
benzo[b]pyrene-6,12-dione has a molecular weight of 282.30 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b]pyrene-6,12-dione is sourced from PubChem (CID 18299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).