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

C9H7F2NO2 — CID 70298450

IUPAC7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(F)c(F)c2c1NC(=O)CO2
InChIInChI=1S/C9H7F2NO2/c1-4-2-5(10)7(11)9-8(4)12-6(13)3-14-9/h2H,3H2,1H3,(H,12,13)
InChIKeyHTVXTUGRXHVUJB-UHFFFAOYSA-N
MW199.16 g/mol
LogP1.60
Rot. Bonds

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

7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 70298450) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is 7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one
PubChem CID70298450
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(F)c(F)c2c1NC(=O)CO2
InChIInChI=1S/C9H7F2NO2/c1-4-2-5(10)7(11)9-8(4)12-6(13)3-14-9/h2H,3H2,1H3,(H,12,13)
InChIKeyHTVXTUGRXHVUJB-UHFFFAOYSA-N
XLogP1.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one (CID 70298450) is 7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one is Cc1cc(F)c(F)c2c1NC(=O)CO2.
What is the InChIKey of 7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HTVXTUGRXHVUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2/c1-4-2-5(10)7(11)9-8(4)12-6(13)3-14-9/h2H,3H2,1H3,(H,12,13).
What are the key properties of 7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one?
7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 199.16 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-5-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 70298450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).