2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile

C14H19N5O2 — CID 63343699

IUPAC2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
SMILESCc1cc([N+](=O)[O-])cnc1N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C14H19N5O2/c1-11-8-12(19(20)21)9-16-13(11)17-4-6-18(7-5-17)14(2,3)10-15/h8-9H,4-7H2,1-3H3
InChIKeyWKAAJFWYGBSKKY-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.72
Rot. Bonds3

About 2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile

2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile (PubChem CID 63343699) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
PubChem CID63343699
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
SMILESCc1cc([N+](=O)[O-])cnc1N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C14H19N5O2/c1-11-8-12(19(20)21)9-16-13(11)17-4-6-18(7-5-17)14(2,3)10-15/h8-9H,4-7H2,1-3H3
InChIKeyWKAAJFWYGBSKKY-UHFFFAOYSA-N
XLogP1.72
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.72
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-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile (CID 63343699) is 2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile is Cc1cc([N+](=O)[O-])cnc1N1CCN(C(C)(C)C#N)CC1.
What is the InChIKey of 2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile?
The InChIKey is WKAAJFWYGBSKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-11-8-12(19(20)21)9-16-13(11)17-4-6-18(7-5-17)14(2,3)10-15/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile has a molecular weight of 289.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63343699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).