1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone

C13H13N3O5 — CID 115774346

IUPAC1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
SMILESCCc1noc(COc2ccc([N+](=O)[O-])cc2C(C)=O)n1
InChIInChI=1S/C13H13N3O5/c1-3-12-14-13(21-15-12)7-20-11-5-4-9(16(18)19)6-10(11)8(2)17/h4-6H,3,7H2,1-2H3
InChIKeyRECXXWNOICFFRX-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.32
Rot. Bonds6

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

1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone (PubChem CID 115774346) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
PubChem CID115774346
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
SMILESCCc1noc(COc2ccc([N+](=O)[O-])cc2C(C)=O)n1
InChIInChI=1S/C13H13N3O5/c1-3-12-14-13(21-15-12)7-20-11-5-4-9(16(18)19)6-10(11)8(2)17/h4-6H,3,7H2,1-2H3
InChIKeyRECXXWNOICFFRX-UHFFFAOYSA-N
XLogP2.32
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.32
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'}

Analyze 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610
3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 47364532
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
CID 47364655
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
CID 62116418
4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methoxybenzoic acid
CID 28781895
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone (CID 115774346) is 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone is CCc1noc(COc2ccc([N+](=O)[O-])cc2C(C)=O)n1.
What is the InChIKey of 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone?
The InChIKey is RECXXWNOICFFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-3-12-14-13(21-15-12)7-20-11-5-4-9(16(18)19)6-10(11)8(2)17/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone?
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone has a molecular weight of 291.26 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone is sourced from PubChem (CID 115774346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).