3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

C12H17N3O2S — CID 81491040

IUPAC3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cc(CN2CCC3CCC(C2)N3)cs1
InChIInChI=1S/C12H17N3O2S/c16-15(17)12-5-9(8-18-12)6-14-4-3-10-1-2-11(7-14)13-10/h5,8,10-11,13H,1-4,6-7H2
InChIKeyWGJMYJUFMWWYSB-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.98
Rot. Bonds3

About 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 81491040) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID81491040
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1cc(CN2CCC3CCC(C2)N3)cs1
InChIInChI=1S/C12H17N3O2S/c16-15(17)12-5-9(8-18-12)6-14-4-3-10-1-2-11(7-14)13-10/h5,8,10-11,13H,1-4,6-7H2
InChIKeyWGJMYJUFMWWYSB-UHFFFAOYSA-N
XLogP1.98
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-nitrothiophen-3-yl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 54899832
1-ethyl-N-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine
CID 54917083
N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine
CID 54921016
N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine
CID 54921056
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine
CID 54921426
N-[(5-nitrothiophen-3-yl)methyl]-1-propylpiperidin-4-amine
CID 54921468
1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54927834
N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 54946234
N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 54953303
1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine
CID 54953828
1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine
CID 54963720
1-[1-[(5-Nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine
CID 55168391

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 81491040) is 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is O=[N+]([O-])c1cc(CN2CCC3CCC(C2)N3)cs1.
What is the InChIKey of 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is WGJMYJUFMWWYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-15(17)12-5-9(8-18-12)6-14-4-3-10-1-2-11(7-14)13-10/h5,8,10-11,13H,1-4,6-7H2.
What are the key properties of 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 267.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 81491040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).