2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline

C16H15N5O3 — CID 46263709

IUPAC2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESCC(C)Nc1ccc(-c2noc(-c3ccccn3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-10(2)18-12-7-6-11(9-14(12)21(22)23)15-19-16(24-20-15)13-5-3-4-8-17-13/h3-10,18H,1-2H3
InChIKeyGGKXRUNZYIRGHL-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.53
Rot. Bonds5

About 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline

2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline (PubChem CID 46263709) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
PubChem CID46263709
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESCC(C)Nc1ccc(-c2noc(-c3ccccn3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-10(2)18-12-7-6-11(9-14(12)21(22)23)15-19-16(24-20-15)13-5-3-4-8-17-13/h3-10,18H,1-2H3
InChIKeyGGKXRUNZYIRGHL-UHFFFAOYSA-N
XLogP3.53
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.53
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-cyclohexyl-2-nitro-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263710
2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263676
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 41168819
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole
CID 46263717
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 71689800
5-(4-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 867097
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007
3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53172639
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline
CID 46264875
3-(4-piperidin-1-ylsulfonylphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53075259

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline (CID 46263709) is 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline is CC(C)Nc1ccc(-c2noc(-c3ccccn3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is GGKXRUNZYIRGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-10(2)18-12-7-6-11(9-14(12)21(22)23)15-19-16(24-20-15)13-5-3-4-8-17-13/h3-10,18H,1-2H3.
What are the key properties of 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline?
2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 325.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 46263709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).