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

C12H14N4O3 — CID 107565243

IUPAC(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H14N4O3/c1-2-4-10(13)12-14-11(15-19-12)8-5-3-6-9(7-8)16(17)18/h3,5-7,10H,2,4,13H2,1H3/t10-/m0/s1
InChIKeyCDZVLAZWUVVDJP-JTQLQIEISA-N
MW262.27 g/mol
LogP2.44
Rot. Bonds5

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

(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 107565243) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID107565243
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H14N4O3/c1-2-4-10(13)12-14-11(15-19-12)8-5-3-6-9(7-8)16(17)18/h3,5-7,10H,2,4,13H2,1H3/t10-/m0/s1
InChIKeyCDZVLAZWUVVDJP-JTQLQIEISA-N
XLogP2.44
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.44
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

(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832392
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132
N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348649
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
(1S)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057410
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 107565243) is (1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC[C@H](N)c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of (1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is CDZVLAZWUVVDJP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-4-10(13)12-14-11(15-19-12)8-5-3-6-9(7-8)16(17)18/h3,5-7,10H,2,4,13H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 262.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 107565243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).