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

C12H12ClN3O4 — CID 78953146

IUPAC3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(COc2cc(Cl)ccc2[N+](=O)[O-])no1
InChIInChI=1S/C12H12ClN3O4/c1-2-3-12-14-11(15-20-12)7-19-10-6-8(13)4-5-9(10)16(17)18/h4-6H,2-3,7H2,1H3
InChIKeyPYDKUYZPEYDMIA-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.16
Rot. Bonds6

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

3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole (PubChem CID 78953146) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
PubChem CID78953146
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(COc2cc(Cl)ccc2[N+](=O)[O-])no1
InChIInChI=1S/C12H12ClN3O4/c1-2-3-12-14-11(15-20-12)7-19-10-6-8(13)4-5-9(10)16(17)18/h4-6H,2-3,7H2,1H3
InChIKeyPYDKUYZPEYDMIA-UHFFFAOYSA-N
XLogP3.16
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.16
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-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 48838162
5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 48838453
[5-chloro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495157
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-4-nitrobenzaldehyde
CID 62115532
3-[(4-chlorophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 63861167
[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495645
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
3-chloro-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82911293
4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 80708725
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
CID 62116418
3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 47364532

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole (CID 78953146) is 3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole is CCCc1nc(COc2cc(Cl)ccc2[N+](=O)[O-])no1.
What is the InChIKey of 3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole?
The InChIKey is PYDKUYZPEYDMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-2-3-12-14-11(15-20-12)7-19-10-6-8(13)4-5-9(10)16(17)18/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole?
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole has a molecular weight of 297.70 g/mol, XLogP of 3.16, 6 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-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 78953146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).