1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone

C13H16N2O4S — CID 115964160

IUPAC1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2C3CCC2CC(O)C3)s1
InChIInChI=1S/C13H16N2O4S/c1-7(16)12-6-11(15(18)19)13(20-12)14-8-2-3-9(14)5-10(17)4-8/h6,8-10,17H,2-5H2,1H3
InChIKeyCHWZGDIEDNRELV-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.35
Rot. Bonds3

About 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone

1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964160) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
PubChem CID115964160
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2C3CCC2CC(O)C3)s1
InChIInChI=1S/C13H16N2O4S/c1-7(16)12-6-11(15(18)19)13(20-12)14-8-2-3-9(14)5-10(17)4-8/h6,8-10,17H,2-5H2,1H3
InChIKeyCHWZGDIEDNRELV-UHFFFAOYSA-N
XLogP2.35
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 115964200
1-[5-(4-acetylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964021
1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964111
1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 112623051
1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964142
1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone
CID 2820095
1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
CID 115964130
1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 104690165
1-[4-nitro-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
CID 112622991
tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate
CID 91650471
1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone
CID 115964112

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone (CID 115964160) is 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N2C3CCC2CC(O)C3)s1.
What is the InChIKey of 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone?
The InChIKey is CHWZGDIEDNRELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-7(16)12-6-11(15(18)19)13(20-12)14-8-2-3-9(14)5-10(17)4-8/h6,8-10,17H,2-5H2,1H3.
What are the key properties of 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone?
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone has a molecular weight of 296.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).