2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde

C12H15N3O3 — CID 87551784

IUPAC2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde
SMILESO=CC(c1cccc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C12H15N3O3/c16-9-12(14-6-4-13-5-7-14)10-2-1-3-11(8-10)15(17)18/h1-3,8-9,12-13H,4-7H2
InChIKeyXGIKPJGLDASDHJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.74
Rot. Bonds4

About 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde

2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde (PubChem CID 87551784) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde
PubChem CID87551784
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde
SMILESO=CC(c1cccc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C12H15N3O3/c16-9-12(14-6-4-13-5-7-14)10-2-1-3-11(8-10)15(17)18/h1-3,8-9,12-13H,4-7H2
InChIKeyXGIKPJGLDASDHJ-UHFFFAOYSA-N
XLogP0.74
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde 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-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
CID 171272406
1-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171182862
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
CID 171272408
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde?
The IUPAC name of 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde (CID 87551784) is 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde.
What is the SMILES notation for 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde?
The canonical SMILES for 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde is O=CC(c1cccc([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde?
The InChIKey is XGIKPJGLDASDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-9-12(14-6-4-13-5-7-14)10-2-1-3-11(8-10)15(17)18/h1-3,8-9,12-13H,4-7H2.
What are the key properties of 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde?
2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde has a molecular weight of 249.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde is sourced from PubChem (CID 87551784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).