3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole

C12H10ClN3O4 — CID 48838162

IUPAC3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Cl)cc1OCc1noc(C2CC2)n1
InChIInChI=1S/C12H10ClN3O4/c13-8-3-4-9(16(17)18)10(5-8)19-6-11-14-12(20-15-11)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyBWNKCTBFRJXEBY-UHFFFAOYSA-N
MW295.68 g/mol
LogP3.09
Rot. Bonds5

About 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole

3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 48838162) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID48838162
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Cl)cc1OCc1noc(C2CC2)n1
InChIInChI=1S/C12H10ClN3O4/c13-8-3-4-9(16(17)18)10(5-8)19-6-11-14-12(20-15-11)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyBWNKCTBFRJXEBY-UHFFFAOYSA-N
XLogP3.09
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 53.09
H-Bond Donors ≤ 50
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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Related Compounds

5-cyclopropyl-3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 47394070
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 48838453
5-chloro-6-[(5-chloro-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62886176
3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38930929
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]-4-methylbenzoic acid
CID 61497495
(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-(4-fluoro-3-nitrophenyl)cyanamide
CID 75384628
2-[5-bromo-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 61495574
4-[(5-chloro-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62466940

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole (CID 48838162) is 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(Cl)cc1OCc1noc(C2CC2)n1.
What is the InChIKey of 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is BWNKCTBFRJXEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c13-8-3-4-9(16(17)18)10(5-8)19-6-11-14-12(20-15-11)7-1-2-7/h3-5,7H,1-2,6H2.
What are the key properties of 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole?
3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 295.68 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 48838162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).