2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid

C10H8FNO4 — CID 81297577

IUPAC2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESO=C(O)C(F)N1C(=O)COc2ccccc21
InChIInChI=1S/C10H8FNO4/c11-9(10(14)15)12-6-3-1-2-4-7(6)16-5-8(12)13/h1-4,9H,5H2,(H,14,15)
InChIKeyYNBZEYRMQTZSOH-UHFFFAOYSA-N
MW225.18 g/mol
LogP0.79
Rot. Bonds2

About 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid

2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 81297577) has the molecular formula C10H8FNO4 and a molecular weight of 225.18 g/mol. Its IUPAC name is 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid
PubChem CID81297577
Molecular FormulaC10H8FNO4
Molecular Weight225.18 g/mol
Exact Mass225.04
IUPAC Name2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESO=C(O)C(F)N1C(=O)COc2ccccc21
InChIInChI=1S/C10H8FNO4/c11-9(10(14)15)12-6-3-1-2-4-7(6)16-5-8(12)13/h1-4,9H,5H2,(H,14,15)
InChIKeyYNBZEYRMQTZSOH-UHFFFAOYSA-N
XLogP0.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide
CID 40963421
2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 114992061
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 23409757
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409730
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995
4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid (CID 81297577) is 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid is O=C(O)C(F)N1C(=O)COc2ccccc21.
What is the InChIKey of 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is YNBZEYRMQTZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO4/c11-9(10(14)15)12-6-3-1-2-4-7(6)16-5-8(12)13/h1-4,9H,5H2,(H,14,15).
What are the key properties of 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid?
2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 225.18 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 81297577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).