2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile

C14H19N3O2S — CID 84751791

IUPAC2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile
SMILESCC1CCN(C(C)(C#N)Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C14H19N3O2S/c1-11-5-7-16(8-6-11)14(2,10-15)9-12-3-4-13(20-12)17(18)19/h3-4,11H,5-9H2,1-2H3
InChIKeyFJSNWSDDZJPISH-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.21
Rot. Bonds4

About 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile

2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile (PubChem CID 84751791) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile
PubChem CID84751791
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile
SMILESCC1CCN(C(C)(C#N)Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C14H19N3O2S/c1-11-5-7-16(8-6-11)14(2,10-15)9-12-3-4-13(20-12)17(18)19/h3-4,11H,5-9H2,1-2H3
InChIKeyFJSNWSDDZJPISH-UHFFFAOYSA-N
XLogP3.21
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.21
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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Related Compounds

2-methyl-2-morpholin-4-yl-3-(5-nitrothiophen-2-yl)propanenitrile
CID 84751912
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 84751814
[1-[(5-nitrothiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 104869772
(4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone
CID 102011828
4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
CID 2838714
2-(2-chloroethyl)-5-nitrothiophene
CID 130477140
2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756925
2-(5-nitrothiophen-2-yl)-1-piperazin-1-ylethanone
CID 82511968
4-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
N-(4-methylcyclohexyl)-5-nitrothiophene-2-carboxamide
CID 17403471
3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 104717743
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile?
The IUPAC name of 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile (CID 84751791) is 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile?
The canonical SMILES for 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile is CC1CCN(C(C)(C#N)Cc2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile?
The InChIKey is FJSNWSDDZJPISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11-5-7-16(8-6-11)14(2,10-15)9-12-3-4-13(20-12)17(18)19/h3-4,11H,5-9H2,1-2H3.
What are the key properties of 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile?
2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile has a molecular weight of 293.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile is sourced from PubChem (CID 84751791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).