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

C12H11N3O5 — CID 2797541

IUPAC4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKeyLQQYZJRCWBRIMW-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.05
Rot. Bonds6

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

4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 2797541) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID2797541
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKeyLQQYZJRCWBRIMW-UHFFFAOYSA-N
XLogP2.05
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 2797541) is 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid is O=C(O)CCCc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is LQQYZJRCWBRIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17).
What are the key properties of 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 2797541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).