3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

C11H12N2O3S — CID 4105094

IUPAC3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)N1CCCC1
InChIInChI=1S/C11H12N2O3S/c14-10(12-7-1-2-8-12)5-3-9-4-6-11(17-9)13(15)16/h3-6H,1-2,7-8H2
InChIKeyUDSVOHWDGMFOHN-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.29
Rot. Bonds3

About 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 4105094) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID4105094
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)N1CCCC1
InChIInChI=1S/C11H12N2O3S/c14-10(12-7-1-2-8-12)5-3-9-4-6-11(17-9)13(15)16/h3-6H,1-2,7-8H2
InChIKeyUDSVOHWDGMFOHN-UHFFFAOYSA-N
XLogP2.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 4105094) is 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])s1)N1CCCC1.
What is the InChIKey of 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is UDSVOHWDGMFOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-10(12-7-1-2-8-12)5-3-9-4-6-11(17-9)13(15)16/h3-6H,1-2,7-8H2.
What are the key properties of 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 252.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 4105094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).