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

C11H9N3O4S — CID 60703450

IUPAC1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O4S/c1-6(15)8-3-4-10(9(5-8)14(16)17)19-11-13-12-7(2)18-11/h3-5H,1-2H3
InChIKeyXLNRHUABDNCIAC-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.64
Rot. Bonds4

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

1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone (PubChem CID 60703450) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
PubChem CID60703450
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnc(C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O4S/c1-6(15)8-3-4-10(9(5-8)14(16)17)19-11-13-12-7(2)18-11/h3-5H,1-2H3
InChIKeyXLNRHUABDNCIAC-UHFFFAOYSA-N
XLogP2.64
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.64
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

N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
CID 9333358
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
CID 51245879
1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 9338926
1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 60726430
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone
CID 9111991
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
CID 76937844
sodium 4-acetyl-2-nitrophenolate
CID 158587086
1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 133464808
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone
CID 39743396

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone (CID 60703450) is 1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(Sc2nnc(C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone?
The InChIKey is XLNRHUABDNCIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-6(15)8-3-4-10(9(5-8)14(16)17)19-11-13-12-7(2)18-11/h3-5H,1-2H3.
What are the key properties of 1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone?
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone has a molecular weight of 279.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 60703450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).