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

C16H15N5O2 — CID 154640970

IUPAC4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1
InChIInChI=1S/C16H15N5O2/c17-11-13-1-3-14(4-2-13)19-7-9-20(10-8-19)15-5-6-16(18-12-15)21(22)23/h1-6,12H,7-10H2
InChIKeySCUVDRHWWXNBJD-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.19
Rot. Bonds3

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

4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile (PubChem CID 154640970) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile
PubChem CID154640970
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1
InChIInChI=1S/C16H15N5O2/c17-11-13-1-3-14(4-2-13)19-7-9-20(10-8-19)15-5-6-16(18-12-15)21(22)23/h1-6,12H,7-10H2
InChIKeySCUVDRHWWXNBJD-UHFFFAOYSA-N
XLogP2.19
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.19
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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Related Compounds

ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
6-(6-nitro-3-pyridinyl)-6-azaspiro[2.5]octane
CID 122520396
2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile
CID 63343936
4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 60870023
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine
CID 162640866
(2R)-2-[[4-(6-nitro-3-pyridinyl)piperazin-1-yl]methyl]pentanedinitrile
CID 34528483
1-(3-fluoropropyl)-4-(6-nitro-3-pyridinyl)piperazine
CID 121001014
5-(6-nitro-3-pyridinyl)-5-azaspiro[2.4]heptane
CID 118348190
1-(6-nitro-3-pyridinyl)azetidine-3-carbaldehyde
CID 162681713
CID 169152785
CID 169152785
1-(6-nitro-3-pyridinyl)-4-(trifluoromethyl)piperidin-4-ol
CID 142494258

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile (CID 154640970) is 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1.
What is the InChIKey of 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile?
The InChIKey is SCUVDRHWWXNBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c17-11-13-1-3-14(4-2-13)19-7-9-20(10-8-19)15-5-6-16(18-12-15)21(22)23/h1-6,12H,7-10H2.
What are the key properties of 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile?
4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile has a molecular weight of 309.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 154640970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).