4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile

C18H23N5O3 — CID 133478631

IUPAC4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(CC(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C18H23N5O3/c19-13-15-4-5-16(23(25)26)17(12-15)21-10-8-20(9-11-21)14-18(24)22-6-2-1-3-7-22/h4-5,12H,1-3,6-11,14H2
InChIKeyHTTFEODJSIHTMO-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.60
Rot. Bonds4

About 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile

4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile (PubChem CID 133478631) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
PubChem CID133478631
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(CC(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C18H23N5O3/c19-13-15-4-5-16(23(25)26)17(12-15)21-10-8-20(9-11-21)14-18(24)22-6-2-1-3-7-22/h4-5,12H,1-3,6-11,14H2
InChIKeyHTTFEODJSIHTMO-UHFFFAOYSA-N
XLogP1.60
TPSA93.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.60
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'}

Analyze 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile 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

3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133478994
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
2-[4-(5-cyano-2-nitrophenyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 133478487
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2867505
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35919863
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile (CID 133478631) is 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCN(CC(=O)N3CCCCC3)CC2)c1.
What is the InChIKey of 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile?
The InChIKey is HTTFEODJSIHTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c19-13-15-4-5-16(23(25)26)17(12-15)21-10-8-20(9-11-21)14-18(24)22-6-2-1-3-7-22/h4-5,12H,1-3,6-11,14H2.
What are the key properties of 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile?
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile has a molecular weight of 357.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133478631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).