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

C9H8N4O3 — CID 63690310

IUPAC5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine
SMILESCc1c(-c2nc(N)no2)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O3/c1-5-6(8-11-9(10)12-16-8)3-2-4-7(5)13(14)15/h2-4H,1H3,(H2,10,12)
InChIKeyAEXLQWWTWDPICU-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.54
Rot. Bonds2

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

5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine (PubChem CID 63690310) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine
PubChem CID63690310
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine
SMILESCc1c(-c2nc(N)no2)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O3/c1-5-6(8-11-9(10)12-16-8)3-2-4-7(5)13(14)15/h2-4H,1H3,(H2,10,12)
InChIKeyAEXLQWWTWDPICU-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

5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633363
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
4-(2-methyl-3-nitrophenyl)pyrimidin-2-amine
CID 141210561
[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324782
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
2-amino-2-[5-(2-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633484
4-(difluoromethyl)-2-(2-methyl-3-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198835
[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65179785
3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60908050
2-methyl-3-nitro-N-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 30330128
3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 28942061

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine (CID 63690310) is 5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine is Cc1c(-c2nc(N)no2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine?
The InChIKey is AEXLQWWTWDPICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-5-6(8-11-9(10)12-16-8)3-2-4-7(5)13(14)15/h2-4H,1H3,(H2,10,12).
What are the key properties of 5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine?
5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-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 5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 63690310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).