1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C12H11N3O5 — CID 63344715

IUPAC1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H11N3O5/c1-19-7-10(16)6-11-13-12(14-20-11)8-3-2-4-9(5-8)15(17)18/h2-5H,6-7H2,1H3
InChIKeyMVWKIROKCBCXNO-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.40
Rot. Bonds6

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

1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63344715) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63344715
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H11N3O5/c1-19-7-10(16)6-11-13-12(14-20-11)8-3-2-4-9(5-8)15(17)18/h2-5H,6-7H2,1H3
InChIKeyMVWKIROKCBCXNO-UHFFFAOYSA-N
XLogP1.40
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.40
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

ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 63344235
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
CID 174465650
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
1-methoxy-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63344557
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63344715) is 1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one is COCC(=O)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is MVWKIROKCBCXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-19-7-10(16)6-11-13-12(14-20-11)8-3-2-4-9(5-8)15(17)18/h2-5H,6-7H2,1H3.
What are the key properties of 1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 277.24 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63344715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).