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

C11H12N4O3 — CID 93097128

IUPAC(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@H](N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O3/c1-2-9(12)11-13-10(14-18-11)7-3-5-8(6-4-7)15(16)17/h3-6,9H,2,12H2,1H3/t9-/m0/s1
InChIKeyDBTLODARFCZQEI-VIFPVBQESA-N
MW248.24 g/mol
LogP2.05
Rot. Bonds4

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

(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 93097128) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is (1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID93097128
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@H](N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O3/c1-2-9(12)11-13-10(14-18-11)7-3-5-8(6-4-7)15(16)17/h3-6,9H,2,12H2,1H3/t9-/m0/s1
InChIKeyDBTLODARFCZQEI-VIFPVBQESA-N
XLogP2.05
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 ≤ 52.05
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-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965415
4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685792
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328350
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348822
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of (1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 93097128) is (1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for (1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for (1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC[C@H](N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of (1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is DBTLODARFCZQEI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N4O3/c1-2-9(12)11-13-10(14-18-11)7-3-5-8(6-4-7)15(16)17/h3-6,9H,2,12H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 248.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 93097128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).