5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one

C11H12FNO2 — CID 70301519

IUPAC5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one
SMILESCCc1cc(F)c(C)c2c1NC(=O)CO2
InChIInChI=1S/C11H12FNO2/c1-3-7-4-8(12)6(2)11-10(7)13-9(14)5-15-11/h4H,3,5H2,1-2H3,(H,13,14)
InChIKeyPRYHVYPBDNXPJS-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.03
Rot. Bonds1

About 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one

5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 70301519) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one
PubChem CID70301519
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one
SMILESCCc1cc(F)c(C)c2c1NC(=O)CO2
InChIInChI=1S/C11H12FNO2/c1-3-7-4-8(12)6(2)11-10(7)13-9(14)5-15-11/h4H,3,5H2,1-2H3,(H,13,14)
InChIKeyPRYHVYPBDNXPJS-UHFFFAOYSA-N
XLogP2.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one (CID 70301519) is 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one is CCc1cc(F)c(C)c2c1NC(=O)CO2.
What is the InChIKey of 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PRYHVYPBDNXPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-3-7-4-8(12)6(2)11-10(7)13-9(14)5-15-11/h4H,3,5H2,1-2H3,(H,13,14).
What are the key properties of 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one?
5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 209.22 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 70301519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).