2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid

C11H9N3O6 — CID 107341180

IUPAC2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
SMILESCc1nc(COc2cccc([N+](=O)[O-])c2C(=O)O)no1
InChIInChI=1S/C11H9N3O6/c1-6-12-9(13-20-6)5-19-8-4-2-3-7(14(17)18)10(8)11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyPGULJDUYCGKRSP-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.56
Rot. Bonds5

About 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid

2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid (PubChem CID 107341180) has the molecular formula C11H9N3O6 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
PubChem CID107341180
Molecular FormulaC11H9N3O6
Molecular Weight279.21 g/mol
Exact Mass279.05
IUPAC Name2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
SMILESCc1nc(COc2cccc([N+](=O)[O-])c2C(=O)O)no1
InChIInChI=1S/C11H9N3O6/c1-6-12-9(13-20-6)5-19-8-4-2-3-7(14(17)18)10(8)11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyPGULJDUYCGKRSP-UHFFFAOYSA-N
XLogP1.56
TPSA128.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.56
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

2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-1-carboxylic acid
CID 43505628
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid
CID 107341162
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 107341203
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 60880389
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrophenyl]methanol
CID 43472935
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid (CID 107341180) is 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid is Cc1nc(COc2cccc([N+](=O)[O-])c2C(=O)O)no1.
What is the InChIKey of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid?
The InChIKey is PGULJDUYCGKRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O6/c1-6-12-9(13-20-6)5-19-8-4-2-3-7(14(17)18)10(8)11(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid?
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid has a molecular weight of 279.21 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107341180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).