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

C13H15N5O3 — CID 60710098

IUPACN-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCNCC1
InChIInChI=1S/C13H15N5O3/c14-8-10-7-11(18(20)21)1-2-12(10)16-13(19)9-17-5-3-15-4-6-17/h1-2,7,15H,3-6,9H2,(H,16,19)
InChIKeyGFWLKTFXLDWPHD-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.31
Rot. Bonds4

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

N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide (PubChem CID 60710098) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide
PubChem CID60710098
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCNCC1
InChIInChI=1S/C13H15N5O3/c14-8-10-7-11(18(20)21)1-2-12(10)16-13(19)9-17-5-3-15-4-6-17/h1-2,7,15H,3-6,9H2,(H,16,19)
InChIKeyGFWLKTFXLDWPHD-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-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide
CID 78965169
N-(2-cyano-4-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 29325723
2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide
CID 62833639
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
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178
N-(2-bromo-4-nitrophenyl)-2-piperidin-1-ylacetamide
CID 2946043
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
N-(3-cyanothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 43162397
N-(2-chloro-4-cyanophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 107808016
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
CID 78907414
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide (CID 60710098) is N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCNCC1.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide?
The InChIKey is GFWLKTFXLDWPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c14-8-10-7-11(18(20)21)1-2-12(10)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-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide?
N-(2-cyano-4-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-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide is sourced from PubChem (CID 60710098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).