2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane

C14H21N3O2S — CID 102849496

IUPAC2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cc(CN2CCCC3(CCCNC3)C2)cs1
InChIInChI=1S/C14H21N3O2S/c18-17(19)13-7-12(9-20-13)8-16-6-2-4-14(11-16)3-1-5-15-10-14/h7,9,15H,1-6,8,10-11H2
InChIKeyWQOYTPVOYDNECI-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.62
Rot. Bonds3

About 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane

2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane (PubChem CID 102849496) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane
PubChem CID102849496
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cc(CN2CCCC3(CCCNC3)C2)cs1
InChIInChI=1S/C14H21N3O2S/c18-17(19)13-7-12(9-20-13)8-16-6-2-4-14(11-16)3-1-5-15-10-14/h7,9,15H,1-6,8,10-11H2
InChIKeyWQOYTPVOYDNECI-UHFFFAOYSA-N
XLogP2.62
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane?
The IUPAC name of 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane (CID 102849496) is 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane?
The canonical SMILES for 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane is O=[N+]([O-])c1cc(CN2CCCC3(CCCNC3)C2)cs1.
What is the InChIKey of 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane?
The InChIKey is WQOYTPVOYDNECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c18-17(19)13-7-12(9-20-13)8-16-6-2-4-14(11-16)3-1-5-15-10-14/h7,9,15H,1-6,8,10-11H2.
What are the key properties of 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane?
2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane has a molecular weight of 295.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrothiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 102849496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).