2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid

C9H5FN2O4 — CID 141014120

IUPAC2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1Nn1c(=O)c1=O
InChIInChI=1S/C9H5FN2O4/c10-4-1-2-5(9(15)16)6(3-4)11-12-7(13)8(12)14/h1-3,11H,(H,15,16)
InChIKeyXGZNIHGDHTYZAY-UHFFFAOYSA-N
MW224.15 g/mol
LogP-0.20
Rot. Bonds3

About 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid

2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid (PubChem CID 141014120) has the molecular formula C9H5FN2O4 and a molecular weight of 224.15 g/mol. Its IUPAC name is 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid
PubChem CID141014120
Molecular FormulaC9H5FN2O4
Molecular Weight224.15 g/mol
Exact Mass224.02
IUPAC Name2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1Nn1c(=O)c1=O
InChIInChI=1S/C9H5FN2O4/c10-4-1-2-5(9(15)16)6(3-4)11-12-7(13)8(12)14/h1-3,11H,(H,15,16)
InChIKeyXGZNIHGDHTYZAY-UHFFFAOYSA-N
XLogP-0.20
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxymethylamino)-4-fluorobenzoic acid
CID 19907325
4-fluoro-2-(sulfamoylamino)benzoic acid
CID 24710459
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
CID 18929235
4-fluoro-2-(methylsulfamoylamino)benzoic acid
CID 114805322
2-(ethylsulfinylamino)-4-fluorobenzoic acid
CID 131165546
2-(cyclopentylamino)-4-fluorobenzoic acid
CID 82933177
4-fluoro-2-(pyridin-3-ylamino)benzoic acid
CID 139804655
4-fluoro-2-(1,2-oxazole-5-carbonylamino)benzoic acid
CID 28779104
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid (CID 141014120) is 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1Nn1c(=O)c1=O.
What is the InChIKey of 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid?
The InChIKey is XGZNIHGDHTYZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O4/c10-4-1-2-5(9(15)16)6(3-4)11-12-7(13)8(12)14/h1-3,11H,(H,15,16).
What are the key properties of 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid?
2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid has a molecular weight of 224.15 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dioxoaziridin-1-yl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 141014120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).