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

C14H15N5O3 — CID 133295642

IUPAC5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESCC(C)c1noc(CCNc2ccc([N+](=O)[O-])cc2C#N)n1
InChIInChI=1S/C14H15N5O3/c1-9(2)14-17-13(22-18-14)5-6-16-12-4-3-11(19(20)21)7-10(12)8-15/h3-4,7,9,16H,5-6H2,1-2H3
InChIKeyYPDGDIHZTBLIHH-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.63
Rot. Bonds6

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

5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (PubChem CID 133295642) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
PubChem CID133295642
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESCC(C)c1noc(CCNc2ccc([N+](=O)[O-])cc2C#N)n1
InChIInChI=1S/C14H15N5O3/c1-9(2)14-17-13(22-18-14)5-6-16-12-4-3-11(19(20)21)7-10(12)8-15/h3-4,7,9,16H,5-6H2,1-2H3
InChIKeyYPDGDIHZTBLIHH-UHFFFAOYSA-N
XLogP2.63
TPSA117.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.63
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

4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295644
4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295652
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 114186246
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 103702860
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
N-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-5-nitrobenzamide
CID 133305971
4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 86904266
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (CID 133295642) is 5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is CC(C)c1noc(CCNc2ccc([N+](=O)[O-])cc2C#N)n1.
What is the InChIKey of 5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The InChIKey is YPDGDIHZTBLIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-9(2)14-17-13(22-18-14)5-6-16-12-4-3-11(19(20)21)7-10(12)8-15/h3-4,7,9,16H,5-6H2,1-2H3.
What are the key properties of 5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile has a molecular weight of 301.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 133295642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).