N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide

C13H15N5O3 — CID 78965169

IUPACN-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide
SMILESN#Cc1ccc(NC(=O)CN2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c14-8-10-1-2-11(12(7-10)18(20)21)16-13(19)9-17-5-3-15-4-6-17/h1-2,7,15H,3-6,9H2,(H,16,19)
InChIKeyMBFVOYIVIZHHME-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.31
Rot. Bonds4

About N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide

N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide (PubChem CID 78965169) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide
PubChem CID78965169
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC NameN-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide
SMILESN#Cc1ccc(NC(=O)CN2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c14-8-10-1-2-11(12(7-10)18(20)21)16-13(19)9-17-5-3-15-4-6-17/h1-2,7,15H,3-6,9H2,(H,16,19)
InChIKeyMBFVOYIVIZHHME-UHFFFAOYSA-N
XLogP0.31
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide
CID 60710098
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 55355582
N-(2-chloro-4-cyanophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 107808016
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 36632423
2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide
CID 62833639
6-amino-N-(4-cyano-2-nitrophenyl)hexanamide
CID 78965691
2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 107744735
2-(1,4-diazepan-1-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 62839860
N-(4-bromo-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2960367
N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
CID 78965474
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide?
The IUPAC name of N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide (CID 78965169) is N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide?
The canonical SMILES for N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide is N#Cc1ccc(NC(=O)CN2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide?
The InChIKey is MBFVOYIVIZHHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c14-8-10-1-2-11(12(7-10)18(20)21)16-13(19)9-17-5-3-15-4-6-17/h1-2,7,15H,3-6,9H2,(H,16,19).
What are the key properties of N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide?
N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide has a molecular weight of 289.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide is sourced from PubChem (CID 78965169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).