2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile

C13H15N5O3 — CID 104719942

IUPAC2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
SMILESN#Cc1cccc(NCC(=O)N2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c14-8-10-2-1-3-11(13(10)18(20)21)16-9-12(19)17-6-4-15-5-7-17/h1-3,15-16H,4-7,9H2
InChIKeyNFIUCLGGKOYPHA-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.31
Rot. Bonds4

About 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile

2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile (PubChem CID 104719942) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
PubChem CID104719942
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
SMILESN#Cc1cccc(NCC(=O)N2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c14-8-10-2-1-3-11(13(10)18(20)21)16-9-12(19)17-6-4-15-5-7-17/h1-3,15-16H,4-7,9H2
InChIKeyNFIUCLGGKOYPHA-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'}

Analyze 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]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

2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 104718033
4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 62309036
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
2-(2-hydroxyanilino)-1-piperazin-1-ylethanone
CID 82510539
2-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 28580921
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone
CID 60895474
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
2-(2-methoxyanilino)-1-piperazin-1-ylethanone;dihydrochloride
CID 119400813
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The IUPAC name of 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile (CID 104719942) is 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile.
What is the SMILES notation for 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The canonical SMILES for 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile is N#Cc1cccc(NCC(=O)N2CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The InChIKey is NFIUCLGGKOYPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c14-8-10-2-1-3-11(13(10)18(20)21)16-9-12(19)17-6-4-15-5-7-17/h1-3,15-16H,4-7,9H2.
What are the key properties of 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile 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 2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile is sourced from PubChem (CID 104719942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).