2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid

C11H9FN4O5 — CID 106400871

IUPAC2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NCCc2ncno2)cc1F
InChIInChI=1S/C11H9FN4O5/c12-7-4-8(13-2-1-10-14-5-15-21-10)9(16(19)20)3-6(7)11(17)18/h3-5,13H,1-2H2,(H,17,18)
InChIKeyBGISORNYWSSLMD-UHFFFAOYSA-N
MW296.21 g/mol
LogP1.47
Rot. Bonds6

About 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid

2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid (PubChem CID 106400871) has the molecular formula C11H9FN4O5 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
PubChem CID106400871
Molecular FormulaC11H9FN4O5
Molecular Weight296.21 g/mol
Exact Mass296.06
IUPAC Name2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NCCc2ncno2)cc1F
InChIInChI=1S/C11H9FN4O5/c12-7-4-8(13-2-1-10-14-5-15-21-10)9(16(19)20)3-6(7)11(17)18/h3-5,13H,1-2H2,(H,17,18)
InChIKeyBGISORNYWSSLMD-UHFFFAOYSA-N
XLogP1.47
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
CID 114185307
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide
CID 106403735
4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
N-methyl-4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide
CID 106403701
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 104858349
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
CID 103744326
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 113253242
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid (CID 106400871) is 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(NCCc2ncno2)cc1F.
What is the InChIKey of 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid?
The InChIKey is BGISORNYWSSLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O5/c12-7-4-8(13-2-1-10-14-5-15-21-10)9(16(19)20)3-6(7)11(17)18/h3-5,13H,1-2H2,(H,17,18).
What are the key properties of 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid?
2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid has a molecular weight of 296.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106400871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).