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

C13H17N5O2 — CID 60677904

IUPAC2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N5O2/c1-13(2,10-14)17-8-6-16(7-9-17)12-11(18(19)20)4-3-5-15-12/h3-5H,6-9H2,1-2H3
InChIKeyRJAJLEZFZQURRA-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.41
Rot. Bonds3

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

2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile (PubChem CID 60677904) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
PubChem CID60677904
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N5O2/c1-13(2,10-14)17-8-6-16(7-9-17)12-11(18(19)20)4-3-5-15-12/h3-5H,6-9H2,1-2H3
InChIKeyRJAJLEZFZQURRA-UHFFFAOYSA-N
XLogP1.41
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.41
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-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile (CID 60677904) is 2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile is CC(C)(C#N)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile?
The InChIKey is RJAJLEZFZQURRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-13(2,10-14)17-8-6-16(7-9-17)12-11(18(19)20)4-3-5-15-12/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile has a molecular weight of 275.31 g/mol, XLogP of 1.41, 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-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 60677904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).