1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine

C14H20N2O2S — CID 11119493

IUPAC1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine
SMILESCCCC/C(=C\c1ccc([N+](=O)[O-])s1)N1CCCC1
InChIInChI=1S/C14H20N2O2S/c1-2-3-6-12(15-9-4-5-10-15)11-13-7-8-14(19-13)16(17)18/h7-8,11H,2-6,9-10H2,1H3/b12-11+
InChIKeyVOGMWUXENLJHBT-VAWYXSNFSA-N
MW280.39 g/mol
LogP4.28
Rot. Bonds6

About 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine

1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine (PubChem CID 11119493) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine
PubChem CID11119493
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine
SMILESCCCC/C(=C\c1ccc([N+](=O)[O-])s1)N1CCCC1
InChIInChI=1S/C14H20N2O2S/c1-2-3-6-12(15-9-4-5-10-15)11-13-7-8-14(19-13)16(17)18/h7-8,11H,2-6,9-10H2,1H3/b12-11+
InChIKeyVOGMWUXENLJHBT-VAWYXSNFSA-N
XLogP4.28
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 54.28
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 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 6011097
1-[(5-Nitro-2-thienyl)methyl]azepane
CID 763213
Bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium chloride
CID 11045880
1-Methyl-4-[(5-nitrothiophen-2-yl)methyl]-1,4-diazepane
CID 764264
N-ethyl-2-methyl-N-[(5-nitro-2-thienyl)methyl]-2-propen-1-amine
CID 677417
Cambridge id 5421362
CID 757325
(Z)-3-isopropyl-5-((5-nitrothiophen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 2140441
1-[(5-Nitro-2-thienyl)methyl]pyrrolidine
CID 2845949
Cambridge id 5429559
CID 2846065
1-Methyl-4-[(5-nitro-2-thienyl)methyl]piperazine
CID 677232
3-(5-Nitro-2-thiophenyl)-1-(1-pyrrolidinyl)-2-propen-1-one
CID 4105094
Bis(2-chloroethyl)-methyl-[(5-nitrothiophen-2-yl)methyl]azanium
CID 11045881

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine?
The IUPAC name of 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine (CID 11119493) is 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine.
What is the SMILES notation for 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine?
The canonical SMILES for 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine is CCCC/C(=C\c1ccc([N+](=O)[O-])s1)N1CCCC1.
What is the InChIKey of 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine?
The InChIKey is VOGMWUXENLJHBT-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-3-6-12(15-9-4-5-10-15)11-13-7-8-14(19-13)16(17)18/h7-8,11H,2-6,9-10H2,1H3/b12-11+.
What are the key properties of 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine?
1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine has a molecular weight of 280.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine is sourced from PubChem (CID 11119493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).