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

C11H9N3O6 — CID 61327522

IUPAC2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H9N3O6/c15-10(16)6-19-5-9-12-13-11(20-9)7-2-1-3-8(4-7)14(17)18/h1-4H,5-6H2,(H,15,16)
InChIKeyURBXIQBTQCAPKI-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.25
Rot. Bonds6

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

2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid (PubChem CID 61327522) has the molecular formula C11H9N3O6 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
PubChem CID61327522
Molecular FormulaC11H9N3O6
Molecular Weight279.21 g/mol
Exact Mass279.05
IUPAC Name2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H9N3O6/c15-10(16)6-19-5-9-12-13-11(20-9)7-2-1-3-8(4-7)14(17)18/h1-4H,5-6H2,(H,15,16)
InChIKeyURBXIQBTQCAPKI-UHFFFAOYSA-N
XLogP1.25
TPSA128.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.25
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'}

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Related Compounds

2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327708
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 81475602
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61329835
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62164852
2-[[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 135969087
2-[[5-(6-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 136710745

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid (CID 61327522) is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid is O=C(O)COCc1nnc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The InChIKey is URBXIQBTQCAPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O6/c15-10(16)6-19-5-9-12-13-11(20-9)7-2-1-3-8(4-7)14(17)18/h1-4H,5-6H2,(H,15,16).
What are the key properties of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid has a molecular weight of 279.21 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid is sourced from PubChem (CID 61327522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).