2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine

C12H18N2O2S — CID 2846065

IUPAC2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
SMILESCCC1CCCCN1Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H18N2O2S/c1-2-10-5-3-4-8-13(10)9-11-6-7-12(17-11)14(15)16/h6-7,10H,2-5,8-9H2,1H3
InChIKeyUWTXNBVTYGXDNT-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.42
Rot. Bonds4

About 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine

2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine (PubChem CID 2846065) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine.

Molecular Properties

Compound Name2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
PubChem CID2846065
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
SMILESCCC1CCCCN1Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H18N2O2S/c1-2-10-5-3-4-8-13(10)9-11-6-7-12(17-11)14(15)16/h6-7,10H,2-5,8-9H2,1H3
InChIKeyUWTXNBVTYGXDNT-UHFFFAOYSA-N
XLogP3.42
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine?
The IUPAC name of 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine (CID 2846065) is 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine.
What is the SMILES notation for 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine?
The canonical SMILES for 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine is CCC1CCCCN1Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine?
The InChIKey is UWTXNBVTYGXDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-10-5-3-4-8-13(10)9-11-6-7-12(17-11)14(15)16/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine?
2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine has a molecular weight of 254.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine is sourced from PubChem (CID 2846065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).