4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile

C11H9N5O3 — CID 104858349

IUPAC4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCc2ncno2)c1
InChIInChI=1S/C11H9N5O3/c12-6-8-1-2-10(16(17)18)9(5-8)13-4-3-11-14-7-15-19-11/h1-2,5,7,13H,3-4H2
InChIKeyUIPWYZZOOSPEIK-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.50
Rot. Bonds5

About 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile

4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (PubChem CID 104858349) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
PubChem CID104858349
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCc2ncno2)c1
InChIInChI=1S/C11H9N5O3/c12-6-8-1-2-10(16(17)18)9(5-8)13-4-3-11-14-7-15-19-11/h1-2,5,7,13H,3-4H2
InChIKeyUIPWYZZOOSPEIK-UHFFFAOYSA-N
XLogP1.50
TPSA117.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

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]benzamide
CID 106403735
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 106398876
4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
CID 103744326
2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
CID 106400871
4-nitro-3-(2-thiophen-3-ylethylamino)benzonitrile
CID 104713559
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 113253242
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (CID 104858349) is 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is N#Cc1ccc([N+](=O)[O-])c(NCCc2ncno2)c1.
What is the InChIKey of 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The InChIKey is UIPWYZZOOSPEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c12-6-8-1-2-10(16(17)18)9(5-8)13-4-3-11-14-7-15-19-11/h1-2,5,7,13H,3-4H2.
What are the key properties of 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile has a molecular weight of 259.23 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 104858349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).