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

C11H9N3O5 — CID 24878667

IUPAC2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(Cc2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H9N3O5/c15-11(16)6-10-12-9(13-19-10)5-7-2-1-3-8(4-7)14(17)18/h1-4H,5-6H2,(H,15,16)
InChIKeyUFRQGKFATZSPEW-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.20
Rot. Bonds5

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

2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 24878667) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID24878667
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(Cc2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H9N3O5/c15-11(16)6-10-12-9(13-19-10)5-7-2-1-3-8(4-7)14(17)18/h1-4H,5-6H2,(H,15,16)
InChIKeyUFRQGKFATZSPEW-UHFFFAOYSA-N
XLogP1.20
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.20
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 2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (CID 24878667) is 2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(Cc2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is UFRQGKFATZSPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c15-11(16)6-10-12-9(13-19-10)5-7-2-1-3-8(4-7)14(17)18/h1-4H,5-6H2,(H,15,16).
What are the key properties of 2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 263.21 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 24878667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).