2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

C11H12N4O3 — CID 61264368

IUPAC2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(C)(N)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H12N4O3/c1-11(2,12)10-13-9(14-18-10)7-4-3-5-8(6-7)15(16)17/h3-6H,12H2,1-2H3
InChIKeyMFAGPASQGDCGBU-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.84
Rot. Bonds3

About 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 61264368) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID61264368
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCC(C)(N)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H12N4O3/c1-11(2,12)10-13-9(14-18-10)7-4-3-5-8(6-7)15(16)17/h3-6H,12H2,1-2H3
InChIKeyMFAGPASQGDCGBU-UHFFFAOYSA-N
XLogP1.84
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62595787
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
5-(2-methylfuran-3-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 8895133
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 61264368) is 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is CC(C)(N)c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is MFAGPASQGDCGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-11(2,12)10-13-9(14-18-10)7-4-3-5-8(6-7)15(16)17/h3-6H,12H2,1-2H3.
What are the key properties of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 248.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 61264368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).