2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile

C12H14N4O2 — CID 16656297

IUPAC2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N4O2/c13-5-6-14-7-9-15(10-8-14)11-3-1-2-4-12(11)16(17)18/h1-4H,6-10H2
InChIKeySZZKOMGSYKIYOP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.24
Rot. Bonds3

About 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile

2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile (PubChem CID 16656297) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
PubChem CID16656297
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N4O2/c13-5-6-14-7-9-15(10-8-14)11-3-1-2-4-12(11)16(17)18/h1-4H,6-10H2
InChIKeySZZKOMGSYKIYOP-UHFFFAOYSA-N
XLogP1.24
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
CID 27206774
2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 60641587
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 103591253
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 38063405
1-(2-nitrophenyl)-4-[2-(4-nitropyrazol-1-yl)ethyl]piperazine
CID 56807209

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile (CID 16656297) is 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile?
The InChIKey is SZZKOMGSYKIYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-5-6-14-7-9-15(10-8-14)11-3-1-2-4-12(11)16(17)18/h1-4H,6-10H2.
What are the key properties of 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile?
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 16656297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).