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

C9H8N4O3 — CID 61324976

IUPAC[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H8N4O3/c10-5-8-11-9(16-12-8)6-2-1-3-7(4-6)13(14)15/h1-4H,5,10H2
InChIKeyOSTSYVYBQZUHAK-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.10
Rot. Bonds3

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

[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine (PubChem CID 61324976) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is [5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
PubChem CID61324976
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H8N4O3/c10-5-8-11-9(16-12-8)6-2-1-3-7(4-6)13(14)15/h1-4H,5,10H2
InChIKeyOSTSYVYBQZUHAK-UHFFFAOYSA-N
XLogP1.10
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.10
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-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
N-[[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 55065625
5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342700
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324782
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474

Frequently Asked Questions

What is the IUPAC name of [5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine?
The IUPAC name of [5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine (CID 61324976) is [5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine?
The canonical SMILES for [5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine is NCc1noc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of [5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine?
The InChIKey is OSTSYVYBQZUHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c10-5-8-11-9(16-12-8)6-2-1-3-7(4-6)13(14)15/h1-4H,5,10H2.
What are the key properties of [5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine?
[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine has a molecular weight of 220.19 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine is sourced from PubChem (CID 61324976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).