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

C11H12N4O3 — CID 62652246

IUPAC2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H12N4O3/c1-7(6-12)10-13-11(18-14-10)8-2-4-9(5-3-8)15(16)17/h2-5,7H,6,12H2,1H3
InChIKeyKBRWRVBTZFUSTC-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.71
Rot. Bonds4

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

2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 62652246) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID62652246
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H12N4O3/c1-7(6-12)10-13-11(18-14-10)8-2-4-9(5-3-8)15(16)17/h2-5,7H,6,12H2,1H3
InChIKeyKBRWRVBTZFUSTC-UHFFFAOYSA-N
XLogP1.71
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.71
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-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 62653143
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline
CID 63717386
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62651887
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62651517
2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 82880062
2-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55101961
5-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 133363978
2-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79684730
4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685792
1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113396319

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 62652246) is 2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CC(CN)c1noc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is KBRWRVBTZFUSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7(6-12)10-13-11(18-14-10)8-2-4-9(5-3-8)15(16)17/h2-5,7H,6,12H2,1H3.
What are the key properties of 2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 248.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 62652246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).