2-(4-methylpiperazin-1-yl)-6-nitrobenzamide

C12H16N4O3 — CID 139779623

IUPAC2-(4-methylpiperazin-1-yl)-6-nitrobenzamide
SMILESCN1CCN(c2cccc([N+](=O)[O-])c2C(N)=O)CC1
InChIInChI=1S/C12H16N4O3/c1-14-5-7-15(8-6-14)9-3-2-4-10(16(18)19)11(9)12(13)17/h2-4H,5-8H2,1H3,(H2,13,17)
InChIKeyNHYWYFCVDDSDTD-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.45
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide

2-(4-methylpiperazin-1-yl)-6-nitrobenzamide (PubChem CID 139779623) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-6-nitrobenzamide
PubChem CID139779623
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-(4-methylpiperazin-1-yl)-6-nitrobenzamide
SMILESCN1CCN(c2cccc([N+](=O)[O-])c2C(N)=O)CC1
InChIInChI=1S/C12H16N4O3/c1-14-5-7-15(8-6-14)9-3-2-4-10(16(18)19)11(9)12(13)17/h2-4H,5-8H2,1H3,(H2,13,17)
InChIKeyNHYWYFCVDDSDTD-UHFFFAOYSA-N
XLogP0.45
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide 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

ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
1-(2-nitro-6-piperazin-1-ylphenyl)ethanone
CID 126662095
ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 144667576
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
3,4-bis(4-methylpiperazin-1-yl)-2-nitrobenzoic acid
CID 67008977
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide
CID 108740637
azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide (CID 139779623) is 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide is CN1CCN(c2cccc([N+](=O)[O-])c2C(N)=O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide?
The InChIKey is NHYWYFCVDDSDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14-5-7-15(8-6-14)9-3-2-4-10(16(18)19)11(9)12(13)17/h2-4H,5-8H2,1H3,(H2,13,17).
What are the key properties of 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide?
2-(4-methylpiperazin-1-yl)-6-nitrobenzamide has a molecular weight of 264.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-6-nitrobenzamide is sourced from PubChem (CID 139779623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).