2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile

C12H14N4O2 — CID 22330152

IUPAC2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H14N4O2/c13-4-5-14-6-8-15(9-7-14)11-2-1-3-12(10-11)16(17)18/h1-3,10H,5-9H2
InChIKeyRXLHYOPUIJWUNH-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.24
Rot. Bonds3

About 2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile

2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile (PubChem CID 22330152) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
PubChem CID22330152
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H14N4O2/c13-4-5-14-6-8-15(9-7-14)11-2-1-3-12(10-11)16(17)18/h1-3,10H,5-9H2
InChIKeyRXLHYOPUIJWUNH-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-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(3-nitrophenyl)piperazine
CID 2760216
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
CID 112828801

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile (CID 22330152) is 2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile?
The InChIKey is RXLHYOPUIJWUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-4-5-14-6-8-15(9-7-14)11-2-1-3-12(10-11)16(17)18/h1-3,10H,5-9H2.
What are the key properties of 2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile?
2-[4-(3-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-(3-nitrophenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 22330152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).