[3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone

C17H15N3O5 — CID 56744854

IUPAC[3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
SMILESCOc1ccccc1OC1CN(C(=O)c2ccc3c(c2)no[n+]3[O-])C1
InChIInChI=1S/C17H15N3O5/c1-23-15-4-2-3-5-16(15)24-12-9-19(10-12)17(21)11-6-7-14-13(8-11)18-25-20(14)22/h2-8,12H,9-10H2,1H3
InChIKeyKVYOEEAKLGVLQN-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.37
Rot. Bonds4

About [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone

[3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone (PubChem CID 56744854) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
PubChem CID56744854
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name[3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
SMILESCOc1ccccc1OC1CN(C(=O)c2ccc3c(c2)no[n+]3[O-])C1
InChIInChI=1S/C17H15N3O5/c1-23-15-4-2-3-5-16(15)24-12-9-19(10-12)17(21)11-6-7-14-13(8-11)18-25-20(14)22/h2-8,12H,9-10H2,1H3
InChIKeyKVYOEEAKLGVLQN-UHFFFAOYSA-N
XLogP1.37
TPSA91.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethylquinolin-7-yl)-[3-(2-methoxyphenoxy)azetidin-1-yl]methanone
CID 70774437
(5-chloro-2-methoxyphenyl)-[3-(2-methoxyphenoxy)azetidin-1-yl]methanone
CID 70713898
[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 123263850
5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1H-pyrazin-2-one
CID 86285870
[3-(2-methoxyphenoxy)azetidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 70785183
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 122249894
[3-(2-methoxyphenoxy)azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 96581278
[3-(2-ethylphenoxy)azetidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 70717345
(2-butyl-1,3-benzoxazol-5-yl)-[4-(2-methoxyphenoxy)piperidin-1-yl]methanone
CID 42157398
(3,4-dimethoxyphenyl)-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096564
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 126490501
[3-(3-methoxyphenoxy)azetidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 131920038

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?
The IUPAC name of [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone (CID 56744854) is [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone.
What is the SMILES notation for [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?
The canonical SMILES for [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone is COc1ccccc1OC1CN(C(=O)c2ccc3c(c2)no[n+]3[O-])C1.
What is the InChIKey of [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?
The InChIKey is KVYOEEAKLGVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-23-15-4-2-3-5-16(15)24-12-9-19(10-12)17(21)11-6-7-14-13(8-11)18-25-20(14)22/h2-8,12H,9-10H2,1H3.
What are the key properties of [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?
[3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone has a molecular weight of 341.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone is sourced from PubChem (CID 56744854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).