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

C12H10BrN3O5 — CID 116541767

IUPAC1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCc1nc(C)no1
InChIInChI=1S/C12H10BrN3O5/c1-6(17)9-3-8(13)4-10(16(18)19)12(9)20-5-11-14-7(2)15-21-11/h3-4H,5H2,1-2H3
InChIKeyMQISABJRCUJGJI-UHFFFAOYSA-N
MW356.13 g/mol
LogP2.83
Rot. Bonds5

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

1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone (PubChem CID 116541767) has the molecular formula C12H10BrN3O5 and a molecular weight of 356.13 g/mol. Its IUPAC name is 1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone
PubChem CID116541767
Molecular FormulaC12H10BrN3O5
Molecular Weight356.13 g/mol
Exact Mass354.98
IUPAC Name1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCc1nc(C)no1
InChIInChI=1S/C12H10BrN3O5/c1-6(17)9-3-8(13)4-10(16(18)19)12(9)20-5-11-14-7(2)15-21-11/h3-4H,5H2,1-2H3
InChIKeyMQISABJRCUJGJI-UHFFFAOYSA-N
XLogP2.83
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 52.83
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

1-[5-bromo-3-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]ethanone
CID 116541782
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 116541801
1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541787
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 116541742
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
1-[5-bromo-3-nitro-2-(2-thiophen-3-ylethoxy)phenyl]ethanone
CID 116541771
1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]naphthalen-2-yl]ethanone
CID 43415539

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone (CID 116541767) is 1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone is CC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCc1nc(C)no1.
What is the InChIKey of 1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone?
The InChIKey is MQISABJRCUJGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O5/c1-6(17)9-3-8(13)4-10(16(18)19)12(9)20-5-11-14-7(2)15-21-11/h3-4H,5H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone?
1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone has a molecular weight of 356.13 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone is sourced from PubChem (CID 116541767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).