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

C13H18N4O2S — CID 84749329

IUPAC2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile
SMILESCN1CCN(C(C)(C#N)Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C13H18N4O2S/c1-13(10-14,16-7-5-15(2)6-8-16)9-11-3-4-12(20-11)17(18)19/h3-4H,5-9H2,1-2H3
InChIKeyUHRATKGHNIOOJG-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.73
Rot. Bonds4

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

2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile (PubChem CID 84749329) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile
PubChem CID84749329
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile
SMILESCN1CCN(C(C)(C#N)Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C13H18N4O2S/c1-13(10-14,16-7-5-15(2)6-8-16)9-11-3-4-12(20-11)17(18)19/h3-4H,5-9H2,1-2H3
InChIKeyUHRATKGHNIOOJG-UHFFFAOYSA-N
XLogP1.73
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile?
The IUPAC name of 2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile (CID 84749329) is 2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile?
The canonical SMILES for 2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile is CN1CCN(C(C)(C#N)Cc2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile?
The InChIKey is UHRATKGHNIOOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-13(10-14,16-7-5-15(2)6-8-16)9-11-3-4-12(20-11)17(18)19/h3-4H,5-9H2,1-2H3.
What are the key properties of 2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile?
2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile has a molecular weight of 294.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpiperazin-1-yl)-3-(5-nitrothiophen-2-yl)propanenitrile is sourced from PubChem (CID 84749329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).