(2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid

C10H8FNO4 — CID 100953473

IUPAC(2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
SMILESC[C@]1(C(=O)O)Oc2cc(F)ccc2NC1=O
InChIInChI=1S/C10H8FNO4/c1-10(9(14)15)8(13)12-6-3-2-5(11)4-7(6)16-10/h2-4H,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyMADWKPXPSYMGNG-JTQLQIEISA-N
MW225.17 g/mol
LogP1.00
Rot. Bonds1

About (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid

(2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 100953473) has the molecular formula C10H8FNO4 and a molecular weight of 225.17 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
PubChem CID100953473
Molecular FormulaC10H8FNO4
Molecular Weight225.17 g/mol
Exact Mass225.04
IUPAC Name(2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
SMILESC[C@]1(C(=O)O)Oc2cc(F)ccc2NC1=O
InChIInChI=1S/C10H8FNO4/c1-10(9(14)15)8(13)12-6-3-2-5(11)4-7(6)16-10/h2-4H,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyMADWKPXPSYMGNG-JTQLQIEISA-N
XLogP1.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid (CID 100953473) is (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid is C[C@]1(C(=O)O)Oc2cc(F)ccc2NC1=O.
What is the InChIKey of (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is MADWKPXPSYMGNG-JTQLQIEISA-N. The full InChI is InChI=1S/C10H8FNO4/c1-10(9(14)15)8(13)12-6-3-2-5(11)4-7(6)16-10/h2-4H,1H3,(H,12,13)(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid?
(2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 225.17 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 100953473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).