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

C11H12N4O4 — CID 104965415

IUPAC(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESC[C@@H](O)[C@H](N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O4/c1-6(16)9(12)11-13-10(14-19-11)7-2-4-8(5-3-7)15(17)18/h2-6,9,16H,12H2,1H3/t6-,9+/m1/s1
InChIKeyIYFVISWQMNPUDA-MUWHJKNJSA-N
MW264.24 g/mol
LogP1.03
Rot. Bonds4

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

(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (PubChem CID 104965415) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
PubChem CID104965415
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESC[C@@H](O)[C@H](N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O4/c1-6(16)9(12)11-13-10(14-19-11)7-2-4-8(5-3-7)15(17)18/h2-6,9,16H,12H2,1H3/t6-,9+/m1/s1
InChIKeyIYFVISWQMNPUDA-MUWHJKNJSA-N
XLogP1.03
TPSA128.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
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

(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
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-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
CID 24714582
(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
CID 93184048
(1S,2R)-1-amino-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 29300337
(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93184035

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (CID 104965415) is (1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol is C[C@@H](O)[C@H](N)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of (1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The InChIKey is IYFVISWQMNPUDA-MUWHJKNJSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-6(16)9(12)11-13-10(14-19-11)7-2-4-8(5-3-7)15(17)18/h2-6,9,16H,12H2,1H3/t6-,9+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol has a molecular weight of 264.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol is sourced from PubChem (CID 104965415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).