3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine

C9H8N4O3 — CID 62469803

IUPAC3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(N)n1
InChIInChI=1S/C9H8N4O3/c1-5-2-3-6(13(14)15)4-7(5)8-11-9(10)16-12-8/h2-4H,1H3,(H2,10,11,12)
InChIKeyONAFZMRSBNTHRO-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.54
Rot. Bonds2

About 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine

3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine (PubChem CID 62469803) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
PubChem CID62469803
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1noc(N)n1
InChIInChI=1S/C9H8N4O3/c1-5-2-3-6(13(14)15)4-7(5)8-11-9(10)16-12-8/h2-4H,1H3,(H2,10,11,12)
InChIKeyONAFZMRSBNTHRO-UHFFFAOYSA-N
XLogP1.54
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.54
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

3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55096432
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 62099503
3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059
1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63352555
4-ethyl-3-(2-methyl-5-nitrophenyl)-1,2-oxazol-5-amine
CID 61290377
3-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346286
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561053
4,6-dichloro-5-iodo-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 66314762
1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345612
3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79371051

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine (CID 62469803) is 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine is Cc1ccc([N+](=O)[O-])cc1-c1noc(N)n1.
What is the InChIKey of 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is ONAFZMRSBNTHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-5-2-3-6(13(14)15)4-7(5)8-11-9(10)16-12-8/h2-4H,1H3,(H2,10,11,12).
What are the key properties of 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine?
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 220.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 62469803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).