2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile

C11H13N3O2S — CID 84747693

IUPAC2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])s1)N1CCCCC1
InChIInChI=1S/C11H13N3O2S/c12-8-9(13-6-2-1-3-7-13)10-4-5-11(17-10)14(15)16/h4-5,9H,1-3,6-7H2
InChIKeyXPNJWOUFWUNMMX-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.71
Rot. Bonds3

About 2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile

2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile (PubChem CID 84747693) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile
PubChem CID84747693
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])s1)N1CCCCC1
InChIInChI=1S/C11H13N3O2S/c12-8-9(13-6-2-1-3-7-13)10-4-5-11(17-10)14(15)16/h4-5,9H,1-3,6-7H2
InChIKeyXPNJWOUFWUNMMX-UHFFFAOYSA-N
XLogP2.71
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
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-2-yl)-2-piperidin-1-ylacetonitrile?
The IUPAC name of 2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile (CID 84747693) is 2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile.
What is the SMILES notation for 2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile?
The canonical SMILES for 2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile is N#CC(c1ccc([N+](=O)[O-])s1)N1CCCCC1.
What is the InChIKey of 2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile?
The InChIKey is XPNJWOUFWUNMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-8-9(13-6-2-1-3-7-13)10-4-5-11(17-10)14(15)16/h4-5,9H,1-3,6-7H2.
What are the key properties of 2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile?
2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile has a molecular weight of 251.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrothiophen-2-yl)-2-piperidin-1-ylacetonitrile is sourced from PubChem (CID 84747693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).