2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile

C12H15N3O2S — CID 84748922

IUPAC2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile
SMILESCC(C#N)(Cc1ccc([N+](=O)[O-])s1)N1CCCC1
InChIInChI=1S/C12H15N3O2S/c1-12(9-13,14-6-2-3-7-14)8-10-4-5-11(18-10)15(16)17/h4-5H,2-3,6-8H2,1H3
InChIKeyDQUJSSAXKQCQRY-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.58
Rot. Bonds4

About 2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile

2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile (PubChem CID 84748922) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile
PubChem CID84748922
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile
SMILESCC(C#N)(Cc1ccc([N+](=O)[O-])s1)N1CCCC1
InChIInChI=1S/C12H15N3O2S/c1-12(9-13,14-6-2-3-7-14)8-10-4-5-11(18-10)15(16)17/h4-5H,2-3,6-8H2,1H3
InChIKeyDQUJSSAXKQCQRY-UHFFFAOYSA-N
XLogP2.58
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.58
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-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile (CID 84748922) is 2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile is CC(C#N)(Cc1ccc([N+](=O)[O-])s1)N1CCCC1.
What is the InChIKey of 2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile?
The InChIKey is DQUJSSAXKQCQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12(9-13,14-6-2-3-7-14)8-10-4-5-11(18-10)15(16)17/h4-5H,2-3,6-8H2,1H3.
What are the key properties of 2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile?
2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile has a molecular weight of 265.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 84748922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).