6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione

C19H10N2O3 — CID 155420196

IUPAC6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccc(-c3nc4ccccc4o3)c3cccc1c23
InChIInChI=1S/C19H10N2O3/c22-17-12-5-3-4-10-11(8-9-13(16(10)12)18(23)21-17)19-20-14-6-1-2-7-15(14)24-19/h1-9H,(H,21,22,23)
InChIKeyPLSJXMLBDMSTMP-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.53
Rot. Bonds1

About 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione

6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 155420196) has the molecular formula C19H10N2O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID155420196
Molecular FormulaC19H10N2O3
Molecular Weight314.30 g/mol
Exact Mass314.07
IUPAC Name6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccc(-c3nc4ccccc4o3)c3cccc1c23
InChIInChI=1S/C19H10N2O3/c22-17-12-5-3-4-10-11(8-9-13(16(10)12)18(23)21-17)19-20-14-6-1-2-7-15(14)24-19/h1-9H,(H,21,22,23)
InChIKeyPLSJXMLBDMSTMP-UHFFFAOYSA-N
XLogP3.53
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis(1,3-benzoxazol-2-yl)dibenzofuran-2-ol
CID 135841605
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione
CID 137177094
2-(11H-benzo[a]carbazol-1-yl)-1,3-benzoxazole
CID 141473006
2-(1H-benzimidazol-4-yl)-1,3-benzoxazole
CID 19842994
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 58230863
2-[4-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
CID 171056574
3-(1,3-benzoxazol-2-yl)-1H-pyridin-4-one
CID 140696136
[3-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]phenyl]phenyl]-trimethylsilane
CID 171056589
5-(4-oxo-1,3-benzoxazin-2-yl)isoindole-1,3-dione
CID 68786236

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione (CID 155420196) is 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione is O=C1NC(=O)c2ccc(-c3nc4ccccc4o3)c3cccc1c23.
What is the InChIKey of 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is PLSJXMLBDMSTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O3/c22-17-12-5-3-4-10-11(8-9-13(16(10)12)18(23)21-17)19-20-14-6-1-2-7-15(14)24-19/h1-9H,(H,21,22,23).
What are the key properties of 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione?
6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 314.30 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155420196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).