4-nitro-3-piperazin-1-ylbenzonitrile

C11H12N4O2 — CID 112694733

IUPAC4-nitro-3-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCNCC2)c1
InChIInChI=1S/C11H12N4O2/c12-8-9-1-2-10(15(16)17)11(7-9)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
InChIKeyOWYIFKAYLJSQNB-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.88
Rot. Bonds2

About 4-nitro-3-piperazin-1-ylbenzonitrile

4-nitro-3-piperazin-1-ylbenzonitrile (PubChem CID 112694733) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-nitro-3-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-nitro-3-piperazin-1-ylbenzonitrile
PubChem CID112694733
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name4-nitro-3-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCNCC2)c1
InChIInChI=1S/C11H12N4O2/c12-8-9-1-2-10(15(16)17)11(7-9)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
InChIKeyOWYIFKAYLJSQNB-UHFFFAOYSA-N
XLogP0.88
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133478614
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile
CID 133478256
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-piperazin-1-ylbenzonitrile?
The IUPAC name of 4-nitro-3-piperazin-1-ylbenzonitrile (CID 112694733) is 4-nitro-3-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 4-nitro-3-piperazin-1-ylbenzonitrile?
The canonical SMILES for 4-nitro-3-piperazin-1-ylbenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCNCC2)c1.
What is the InChIKey of 4-nitro-3-piperazin-1-ylbenzonitrile?
The InChIKey is OWYIFKAYLJSQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-8-9-1-2-10(15(16)17)11(7-9)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2.
What are the key properties of 4-nitro-3-piperazin-1-ylbenzonitrile?
4-nitro-3-piperazin-1-ylbenzonitrile has a molecular weight of 232.24 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 112694733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).