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

C12H11N3O5 — CID 60908050

IUPAC3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCc1c(-c2nnc(CCC(=O)O)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-8(3-2-4-9(7)15(18)19)12-14-13-10(20-12)5-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyGUVGNFMNGOGAOA-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.97
Rot. Bonds5

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

3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid (PubChem CID 60908050) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
PubChem CID60908050
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCc1c(-c2nnc(CCC(=O)O)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-8(3-2-4-9(7)15(18)19)12-14-13-10(20-12)5-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyGUVGNFMNGOGAOA-UHFFFAOYSA-N
XLogP1.97
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.97
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

N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62162907
3-[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60908048
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54928865
3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 39362077
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
4-(difluoromethyl)-2-(2-methyl-3-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198835
[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65179785
4-[5-(2,3-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55099628
3-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107940450
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
5-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 60911296

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid (CID 60908050) is 3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid is Cc1c(-c2nnc(CCC(=O)O)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The InChIKey is GUVGNFMNGOGAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-7-8(3-2-4-9(7)15(18)19)12-14-13-10(20-12)5-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid has a molecular weight of 277.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid is sourced from PubChem (CID 60908050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).