2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile

C13H17N5O2 — CID 63343936

IUPAC2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C13H17N5O2/c1-2-11(9-14)16-5-7-17(8-6-16)12-3-4-13(15-10-12)18(19)20/h3-4,10-11H,2,5-8H2,1H3
InChIKeyCCJRABOSCTVHKU-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.41
Rot. Bonds4

About 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile

2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile (PubChem CID 63343936) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile
PubChem CID63343936
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C13H17N5O2/c1-2-11(9-14)16-5-7-17(8-6-16)12-3-4-13(15-10-12)18(19)20/h3-4,10-11H,2,5-8H2,1H3
InChIKeyCCJRABOSCTVHKU-UHFFFAOYSA-N
XLogP1.41
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile (CID 63343936) is 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile?
The InChIKey is CCJRABOSCTVHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-2-11(9-14)16-5-7-17(8-6-16)12-3-4-13(15-10-12)18(19)20/h3-4,10-11H,2,5-8H2,1H3.
What are the key properties of 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile?
2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile has a molecular weight of 275.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63343936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).