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

C10H7N3O6 — CID 104784413

IUPAC5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(C(=O)O)no1
InChIInChI=1S/C10H7N3O6/c1-18-7-4-5(13(16)17)2-3-6(7)9-11-8(10(14)15)12-19-9/h2-4H,1H3,(H,14,15)
InChIKeyCITUABUUYQXWBE-UHFFFAOYSA-N
MW265.18 g/mol
LogP1.35
Rot. Bonds4

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

5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 104784413) has the molecular formula C10H7N3O6 and a molecular weight of 265.18 g/mol. Its IUPAC name is 5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID104784413
Molecular FormulaC10H7N3O6
Molecular Weight265.18 g/mol
Exact Mass265.03
IUPAC Name5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(C(=O)O)no1
InChIInChI=1S/C10H7N3O6/c1-18-7-4-5(13(16)17)2-3-6(7)9-11-8(10(14)15)12-19-9/h2-4H,1H3,(H,14,15)
InChIKeyCITUABUUYQXWBE-UHFFFAOYSA-N
XLogP1.35
TPSA128.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 51.35
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

5-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 82663419
5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115370000
3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
CID 113452634
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
5-(2-methoxy-4-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 113452774
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
(2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 134046719
5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632051
3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid
CID 104783573
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 104784672

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 104784413) is 5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid is COc1cc([N+](=O)[O-])ccc1-c1nc(C(=O)O)no1.
What is the InChIKey of 5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is CITUABUUYQXWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O6/c1-18-7-4-5(13(16)17)2-3-6(7)9-11-8(10(14)15)12-19-9/h2-4H,1H3,(H,14,15).
What are the key properties of 5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 265.18 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 104784413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).