[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C17H14N4O5 — CID 90508966

IUPAC[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CC(c3nc(-c4ccco4)no3)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O5/c1-10-12(4-2-5-13(10)21(23)24)17(22)20-8-11(9-20)16-18-15(19-26-16)14-6-3-7-25-14/h2-7,11H,8-9H2,1H3
InChIKeyACAQFBRYDFGAJQ-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.79
Rot. Bonds4

About [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 90508966) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID90508966
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CC(c3nc(-c4ccco4)no3)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O5/c1-10-12(4-2-5-13(10)21(23)24)17(22)20-8-11(9-20)16-18-15(19-26-16)14-6-3-7-25-14/h2-7,11H,8-9H2,1H3
InChIKeyACAQFBRYDFGAJQ-UHFFFAOYSA-N
XLogP2.79
TPSA115.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
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

[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methylphenyl)methanone
CID 90508931
[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 90508937
(3,5-dimethylphenyl)-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90508932
(2-ethylsulfanylphenyl)-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90509027
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one
CID 90509059
5-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]pyrrolidin-2-one
CID 90508872
[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-thiophen-3-ylmethanone
CID 71784488
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90509069
N-ethyl-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboxamide
CID 90509208
[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 71784468
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)azetidine-1-carboxamide
CID 90509184
4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
CID 90508926

Frequently Asked Questions

What is the IUPAC name of [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 90508966) is [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CC(c3nc(-c4ccco4)no3)C2)cccc1[N+](=O)[O-].
What is the InChIKey of [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is ACAQFBRYDFGAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-10-12(4-2-5-13(10)21(23)24)17(22)20-8-11(9-20)16-18-15(19-26-16)14-6-3-7-25-14/h2-7,11H,8-9H2,1H3.
What are the key properties of [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 354.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 90508966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).