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

C13H13N3O5 — CID 62965180

IUPAC3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H13N3O5/c1-8(7-12(17)18)6-11-14-15-13(21-11)9-2-4-10(5-3-9)16(19)20/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyQJVHHOZFQQUQFB-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.30
Rot. Bonds6

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

3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 62965180) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID62965180
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H13N3O5/c1-8(7-12(17)18)6-11-14-15-13(21-11)9-2-4-10(5-3-9)16(19)20/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyQJVHHOZFQQUQFB-UHFFFAOYSA-N
XLogP2.30
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.30
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

4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965876
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965529
4-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965355
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772263
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 55156555
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62963811
2-amino-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 134144171
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 62965180) is 3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is CC(CC(=O)O)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is QJVHHOZFQQUQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8(7-12(17)18)6-11-14-15-13(21-11)9-2-4-10(5-3-9)16(19)20/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 291.26 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 62965180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).