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

C12H11N3O6 — CID 61327708

IUPAC2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
SMILESCc1ccc(-c2nnc(COCC(=O)O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6/c1-7-2-3-8(4-9(7)15(18)19)12-14-13-10(21-12)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyZIYVFVFUTFGNDG-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.55
Rot. Bonds6

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

2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid (PubChem CID 61327708) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
PubChem CID61327708
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
SMILESCc1ccc(-c2nnc(COCC(=O)O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6/c1-7-2-3-8(4-9(7)15(18)19)12-14-13-10(21-12)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyZIYVFVFUTFGNDG-UHFFFAOYSA-N
XLogP1.55
TPSA128.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.55
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'}

Analyze 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 81475602
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61329835
2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
CID 3603078
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
2-[[5-(5-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327899
2-[[5-(6-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 136710745
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327335
1-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071475
2-[[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 135969087
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922257

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid (CID 61327708) is 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid is Cc1ccc(-c2nnc(COCC(=O)O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The InChIKey is ZIYVFVFUTFGNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c1-7-2-3-8(4-9(7)15(18)19)12-14-13-10(21-12)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid has a molecular weight of 293.24 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid is sourced from PubChem (CID 61327708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).