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

C10H12N2O2S — CID 11218364

IUPAC1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(/C=C/N2CCCC2)s1
InChIInChI=1S/C10H12N2O2S/c13-12(14)10-4-3-9(15-10)5-8-11-6-1-2-7-11/h3-5,8H,1-2,6-7H2/b8-5+
InChIKeyONNXNOVHCBKFEQ-VMPITWQZSA-N
MW224.28 g/mol
LogP2.72
Rot. Bonds3

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

1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine (PubChem CID 11218364) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine.

Molecular Properties

Compound Name1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine
PubChem CID11218364
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(/C=C/N2CCCC2)s1
InChIInChI=1S/C10H12N2O2S/c13-12(14)10-4-3-9(15-10)5-8-11-6-1-2-7-11/h3-5,8H,1-2,6-7H2/b8-5+
InChIKeyONNXNOVHCBKFEQ-VMPITWQZSA-N
XLogP2.72
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.72
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'}

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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
1-[(5-Nitro-2-thienyl)methyl]pyrrolidine
CID 2845949
Cambridge id 5429559
CID 2846065
1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine
CID 11119493
1-Methyl-4-[(5-nitro-2-thienyl)methyl]piperazine
CID 677232
5-Nitro-2-dinitromethylthiophene
CID 129799568
3-(5-Nitro-2-thiophenyl)-1-(1-pyrrolidinyl)-2-propen-1-one
CID 4105094

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine?
The IUPAC name of 1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine (CID 11218364) is 1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine.
What is the SMILES notation for 1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine?
The canonical SMILES for 1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine is O=[N+]([O-])c1ccc(/C=C/N2CCCC2)s1.
What is the InChIKey of 1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine?
The InChIKey is ONNXNOVHCBKFEQ-VMPITWQZSA-N. The full InChI is InChI=1S/C10H12N2O2S/c13-12(14)10-4-3-9(15-10)5-8-11-6-1-2-7-11/h3-5,8H,1-2,6-7H2/b8-5+.
What are the key properties of 1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine?
1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine has a molecular weight of 224.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine is sourced from PubChem (CID 11218364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).