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

C13H14N4O4 — CID 115292568

IUPAC4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1(c2nc(-c3ccccc3[N+](=O)[O-])no2)CCOCC1
InChIInChI=1S/C13H14N4O4/c14-13(5-7-20-8-6-13)12-15-11(16-21-12)9-3-1-2-4-10(9)17(18)19/h1-4H,5-8,14H2
InChIKeyBPYOTWCNHGGBRQ-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.61
Rot. Bonds3

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

4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine (PubChem CID 115292568) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine.

Molecular Properties

Compound Name4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
PubChem CID115292568
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1(c2nc(-c3ccccc3[N+](=O)[O-])no2)CCOCC1
InChIInChI=1S/C13H14N4O4/c14-13(5-7-20-8-6-13)12-15-11(16-21-12)9-3-1-2-4-10(9)17(18)19/h1-4H,5-8,14H2
InChIKeyBPYOTWCNHGGBRQ-UHFFFAOYSA-N
XLogP1.61
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
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

4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 115292579
1-cyclopropyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 64668290
1-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 62716117
4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 113280371
1-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)cyclopentan-1-amine
CID 62715874
1-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)cyclobutan-1-amine
CID 81165365
3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 115532985
2-methoxy-2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109204
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
1-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropan-1-amine;hydrochloride
CID 119947729
(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904122
2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 63349196

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The IUPAC name of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine (CID 115292568) is 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine.
What is the SMILES notation for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The canonical SMILES for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine is NC1(c2nc(-c3ccccc3[N+](=O)[O-])no2)CCOCC1.
What is the InChIKey of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The InChIKey is BPYOTWCNHGGBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-13(5-7-20-8-6-13)12-15-11(16-21-12)9-3-1-2-4-10(9)17(18)19/h1-4H,5-8,14H2.
What are the key properties of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine has a molecular weight of 290.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine is sourced from PubChem (CID 115292568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).