2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione

C18H11NO3 — CID 15345814

IUPAC2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILESCc1ccccc1-c1nc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11NO3/c1-10-6-2-3-7-11(10)18-19-14-15(20)12-8-4-5-9-13(12)16(21)17(14)22-18/h2-9H,1H3
InChIKeyXBQGMLKSFKIZCL-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.43
Rot. Bonds1

About 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione

2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione (PubChem CID 15345814) has the molecular formula C18H11NO3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione.

Molecular Properties

Compound Name2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione
PubChem CID15345814
Molecular FormulaC18H11NO3
Molecular Weight289.29 g/mol
Exact Mass289.07
IUPAC Name2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILESCc1ccccc1-c1nc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11NO3/c1-10-6-2-3-7-11(10)18-19-14-15(20)12-8-4-5-9-13(12)16(21)17(14)22-18/h2-9H,1H3
InChIKeyXBQGMLKSFKIZCL-UHFFFAOYSA-N
XLogP3.43
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione?
The IUPAC name of 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione (CID 15345814) is 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione.
What is the SMILES notation for 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione?
The canonical SMILES for 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione is Cc1ccccc1-c1nc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione?
The InChIKey is XBQGMLKSFKIZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO3/c1-10-6-2-3-7-11(10)18-19-14-15(20)12-8-4-5-9-13(12)16(21)17(14)22-18/h2-9H,1H3.
What are the key properties of 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione?
2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione has a molecular weight of 289.29 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)benzo[f][1,3]benzoxazole-4,9-dione is sourced from PubChem (CID 15345814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).