3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one

C15H10F2NO2+ — CID 20783336

IUPAC3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one
SMILESCc1cccc2c[n+](-c3cccc(F)c3F)c(=O)oc12
InChIInChI=1S/C15H10F2NO2/c1-9-4-2-5-10-8-18(15(19)20-14(9)10)12-7-3-6-11(16)13(12)17/h2-8H,1H3/q+1
InChIKeyQSAKPLIXPVOPPD-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.66
Rot. Bonds1

About 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one

3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one (PubChem CID 20783336) has the molecular formula C15H10F2NO2+ and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one
PubChem CID20783336
Molecular FormulaC15H10F2NO2+
Molecular Weight274.25 g/mol
Exact Mass274.07
IUPAC Name3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one
SMILESCc1cccc2c[n+](-c3cccc(F)c3F)c(=O)oc12
InChIInChI=1S/C15H10F2NO2/c1-9-4-2-5-10-8-18(15(19)20-14(9)10)12-7-3-6-11(16)13(12)17/h2-8H,1H3/q+1
InChIKeyQSAKPLIXPVOPPD-UHFFFAOYSA-N
XLogP2.66
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one?
The IUPAC name of 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one (CID 20783336) is 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one.
What is the SMILES notation for 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one?
The canonical SMILES for 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one is Cc1cccc2c[n+](-c3cccc(F)c3F)c(=O)oc12.
What is the InChIKey of 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one?
The InChIKey is QSAKPLIXPVOPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2NO2/c1-9-4-2-5-10-8-18(15(19)20-14(9)10)12-7-3-6-11(16)13(12)17/h2-8H,1H3/q+1.
What are the key properties of 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one?
3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one has a molecular weight of 274.25 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-8-methyl-1,3-benzoxazin-3-ium-2-one is sourced from PubChem (CID 20783336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).