2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile

C15H20N4O2 — CID 64979182

IUPAC2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile
SMILESCCC1CN(c2ccc([N+](=O)[O-])cc2C#N)C(CC)CN1
InChIInChI=1S/C15H20N4O2/c1-3-12-10-18(13(4-2)9-17-12)15-6-5-14(19(20)21)7-11(15)8-16/h5-7,12-13,17H,3-4,9-10H2,1-2H3
InChIKeyOSYHAGVZHPNZSB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.43
Rot. Bonds4

About 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile

2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile (PubChem CID 64979182) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile
PubChem CID64979182
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile
SMILESCCC1CN(c2ccc([N+](=O)[O-])cc2C#N)C(CC)CN1
InChIInChI=1S/C15H20N4O2/c1-3-12-10-18(13(4-2)9-17-12)15-6-5-14(19(20)21)7-11(15)8-16/h5-7,12-13,17H,3-4,9-10H2,1-2H3
InChIKeyOSYHAGVZHPNZSB-UHFFFAOYSA-N
XLogP2.43
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.43
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'}

Analyze 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-4-nitrophenyl)-2,5-diethylpiperazine
CID 64979124
2,5-diethyl-1-(4-methyl-2-nitrophenyl)piperazine
CID 64979070
1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine
CID 104839384
2,5-diethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 64979048
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 66210209
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 60915733
2-(2-ethylpiperazin-1-yl)-5-nitrophenol
CID 145202698
2,5-diethyl-1-naphthalen-1-ylpiperazine
CID 64931957
1-(4-chloro-2-iodophenyl)-2,5-diethylpiperazine
CID 107640027
2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile
CID 146103368
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 81219847
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile (CID 64979182) is 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile is CCC1CN(c2ccc([N+](=O)[O-])cc2C#N)C(CC)CN1.
What is the InChIKey of 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile?
The InChIKey is OSYHAGVZHPNZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-12-10-18(13(4-2)9-17-12)15-6-5-14(19(20)21)7-11(15)8-16/h5-7,12-13,17H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile?
2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diethylpiperazin-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 64979182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).