2,4-dihydro-1H-picen-3-one

C22H16O — CID 91098928

IUPAC2,4-dihydro-1H-picen-3-one
SMILESO=C1CCc2c(ccc3c2ccc2c4ccccc4ccc32)C1
InChIInChI=1S/C22H16O/c23-16-7-10-18-15(13-16)6-9-22-20(18)12-11-19-17-4-2-1-3-14(17)5-8-21(19)22/h1-6,8-9,11-12H,7,10,13H2
InChIKeyTWCOIJQGQDIFHL-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.20
Rot. Bonds

About 2,4-dihydro-1H-picen-3-one

2,4-dihydro-1H-picen-3-one (PubChem CID 91098928) has the molecular formula C22H16O and a molecular weight of 296.37 g/mol. Its IUPAC name is 2,4-dihydro-1H-picen-3-one.

Molecular Properties

Compound Name2,4-dihydro-1H-picen-3-one
PubChem CID91098928
Molecular FormulaC22H16O
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name2,4-dihydro-1H-picen-3-one
SMILESO=C1CCc2c(ccc3c2ccc2c4ccccc4ccc32)C1
InChIInChI=1S/C22H16O/c23-16-7-10-18-15(13-16)6-9-22-20(18)12-11-19-17-4-2-1-3-14(17)5-8-21(19)22/h1-6,8-9,11-12H,7,10,13H2
InChIKeyTWCOIJQGQDIFHL-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydro-1H-picen-3-one?
The IUPAC name of 2,4-dihydro-1H-picen-3-one (CID 91098928) is 2,4-dihydro-1H-picen-3-one.
What is the SMILES notation for 2,4-dihydro-1H-picen-3-one?
The canonical SMILES for 2,4-dihydro-1H-picen-3-one is O=C1CCc2c(ccc3c2ccc2c4ccccc4ccc32)C1.
What is the InChIKey of 2,4-dihydro-1H-picen-3-one?
The InChIKey is TWCOIJQGQDIFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O/c23-16-7-10-18-15(13-16)6-9-22-20(18)12-11-19-17-4-2-1-3-14(17)5-8-21(19)22/h1-6,8-9,11-12H,7,10,13H2.
What are the key properties of 2,4-dihydro-1H-picen-3-one?
2,4-dihydro-1H-picen-3-one has a molecular weight of 296.37 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydro-1H-picen-3-one is sourced from PubChem (CID 91098928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).