3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid

C16H11FN2O4 — CID 23876254

IUPAC3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCN2C(=O)c3ccc(F)cc3C2=O)c1
InChIInChI=1S/C16H11FN2O4/c17-10-4-5-12-13(7-10)15(21)19(14(12)20)8-18-11-3-1-2-9(6-11)16(22)23/h1-7,18H,8H2,(H,22,23)
InChIKeyVWXIKNKOZZWYLN-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.19
Rot. Bonds4

About 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid

3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid (PubChem CID 23876254) has the molecular formula C16H11FN2O4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid
PubChem CID23876254
Molecular FormulaC16H11FN2O4
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCN2C(=O)c3ccc(F)cc3C2=O)c1
InChIInChI=1S/C16H11FN2O4/c17-10-4-5-12-13(7-10)15(21)19(14(12)20)8-18-11-3-1-2-9(6-11)16(22)23/h1-7,18H,8H2,(H,22,23)
InChIKeyVWXIKNKOZZWYLN-UHFFFAOYSA-N
XLogP2.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070
3-(2-phenylethylamino)benzoic acid
CID 43139401
4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4739341
N-[(5-acetamido-1,3-dioxoisoindol-2-yl)methyl]-N-(3-fluorophenyl)benzamide
CID 23938154
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 3305675
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 102823238
2-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-fluoroisoindole-1,3-dione
CID 111751776

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid (CID 23876254) is 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid is O=C(O)c1cccc(NCN2C(=O)c3ccc(F)cc3C2=O)c1.
What is the InChIKey of 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid?
The InChIKey is VWXIKNKOZZWYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4/c17-10-4-5-12-13(7-10)15(21)19(14(12)20)8-18-11-3-1-2-9(6-11)16(22)23/h1-7,18H,8H2,(H,22,23).
What are the key properties of 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid?
3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid has a molecular weight of 314.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 23876254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).