5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid

C9H6N4O5 — CID 112632051

IUPAC5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESNc1ccc(-c2nc(C(=O)O)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N4O5/c10-5-2-1-4(3-6(5)13(16)17)8-11-7(9(14)15)12-18-8/h1-3H,10H2,(H,14,15)
InChIKeyQYJOTRQUPUFSGO-UHFFFAOYSA-N
MW250.17 g/mol
LogP0.93
Rot. Bonds3

About 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid

5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 112632051) has the molecular formula C9H6N4O5 and a molecular weight of 250.17 g/mol. Its IUPAC name is 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID112632051
Molecular FormulaC9H6N4O5
Molecular Weight250.17 g/mol
Exact Mass250.03
IUPAC Name5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESNc1ccc(-c2nc(C(=O)O)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N4O5/c10-5-2-1-4(3-6(5)13(16)17)8-11-7(9(14)15)12-18-8/h1-3H,10H2,(H,14,15)
InChIKeyQYJOTRQUPUFSGO-UHFFFAOYSA-N
XLogP0.93
TPSA145.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 54924496
5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806147
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 64540039
5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid
CID 68606562
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396
5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 165484636
5-(2,3-dihydro-1H-inden-5-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 55184374
5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383042
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 112632051) is 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid is Nc1ccc(-c2nc(C(=O)O)no2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is QYJOTRQUPUFSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O5/c10-5-2-1-4(3-6(5)13(16)17)8-11-7(9(14)15)12-18-8/h1-3H,10H2,(H,14,15).
What are the key properties of 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 250.17 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 112632051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).