2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione

C15H11FN2O3 — CID 91371698

IUPAC2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione
SMILESCCc1nc2c(o1)C(=O)/C(=N/c1ccc(F)cc1)CC2=O
InChIInChI=1S/C15H11FN2O3/c1-2-12-18-13-11(19)7-10(14(20)15(13)21-12)17-9-5-3-8(16)4-6-9/h3-6H,2,7H2,1H3/b17-10+
InChIKeyWPSAGAXWGFBOLM-LICLKQGHSA-N
MW286.26 g/mol
LogP2.92
Rot. Bonds2

About 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione

2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione (PubChem CID 91371698) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione
PubChem CID91371698
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione
SMILESCCc1nc2c(o1)C(=O)/C(=N/c1ccc(F)cc1)CC2=O
InChIInChI=1S/C15H11FN2O3/c1-2-12-18-13-11(19)7-10(14(20)15(13)21-12)17-9-5-3-8(16)4-6-9/h3-6H,2,7H2,1H3/b17-10+
InChIKeyWPSAGAXWGFBOLM-LICLKQGHSA-N
XLogP2.92
TPSA72.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione (CID 91371698) is 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione is CCc1nc2c(o1)C(=O)/C(=N/c1ccc(F)cc1)CC2=O.
What is the InChIKey of 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione?
The InChIKey is WPSAGAXWGFBOLM-LICLKQGHSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-2-12-18-13-11(19)7-10(14(20)15(13)21-12)17-9-5-3-8(16)4-6-9/h3-6H,2,7H2,1H3/b17-10+.
What are the key properties of 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione?
2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione has a molecular weight of 286.26 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 91371698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).