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

C13H12BrN3O4S — CID 28563507

IUPAC1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCC(C)c1nnc(SCC(=O)c2cc([N+](=O)[O-])ccc2Br)o1
InChIInChI=1S/C13H12BrN3O4S/c1-7(2)12-15-16-13(21-12)22-6-11(18)9-5-8(17(19)20)3-4-10(9)14/h3-5,7H,6H2,1-2H3
InChIKeyAQULVKGIQQRRAD-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.84
Rot. Bonds6

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

1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 28563507) has the molecular formula C13H12BrN3O4S and a molecular weight of 386.23 g/mol. Its IUPAC name is 1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID28563507
Molecular FormulaC13H12BrN3O4S
Molecular Weight386.23 g/mol
Exact Mass384.97
IUPAC Name1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCC(C)c1nnc(SCC(=O)c2cc([N+](=O)[O-])ccc2Br)o1
InChIInChI=1S/C13H12BrN3O4S/c1-7(2)12-15-16-13(21-12)22-6-11(18)9-5-8(17(19)20)3-4-10(9)14/h3-5,7H,6H2,1-2H3
InChIKeyAQULVKGIQQRRAD-UHFFFAOYSA-N
XLogP3.84
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.84
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-(4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3344330
1-(2-bromo-5-nitrophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46502834
N-(2-methyl-4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4043986
N-(2-bromo-4-nitrophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 21215154
1-(4-methoxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3555224
N-[4-[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 4538585
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 9344110
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4291697
2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 112692035

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 28563507) is 1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is CC(C)c1nnc(SCC(=O)c2cc([N+](=O)[O-])ccc2Br)o1.
What is the InChIKey of 1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is AQULVKGIQQRRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4S/c1-7(2)12-15-16-13(21-12)22-6-11(18)9-5-8(17(19)20)3-4-10(9)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 386.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 28563507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).