N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide

C12H17N4O3+ — CID 7722119

IUPACN-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
SMILESC[NH+]1CCN(NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H16N4O3/c1-14-5-7-15(8-6-14)13-12(17)10-3-2-4-11(9-10)16(18)19/h2-4,9H,5-8H2,1H3,(H,13,17)/p+1
InChIKeyWPZNQHIAPSDFQI-UHFFFAOYSA-O
MW265.29 g/mol
LogP-0.93
Rot. Bonds3

About N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide

N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide (PubChem CID 7722119) has the molecular formula C12H17N4O3+ and a molecular weight of 265.29 g/mol. Its IUPAC name is N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
PubChem CID7722119
Molecular FormulaC12H17N4O3+
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC NameN-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
SMILESC[NH+]1CCN(NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H16N4O3/c1-14-5-7-15(8-6-14)13-12(17)10-3-2-4-11(9-10)16(18)19/h2-4,9H,5-8H2,1H3,(H,13,17)/p+1
InChIKeyWPZNQHIAPSDFQI-UHFFFAOYSA-O
XLogP-0.93
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-morpholin-4-yl-3-nitrobenzamide
CID 871425
N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide
CID 7346548
3-nitro-N-[2-oxo-2-(piperidin-1-ylamino)ethyl]benzamide
CID 9271319
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide
CID 9204955
N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 2316979
N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide
CID 4745365
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-nitrobenzamide
CID 2304012
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide (CID 7722119) is N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide is C[NH+]1CCN(NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide?
The InChIKey is WPZNQHIAPSDFQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4O3/c1-14-5-7-15(8-6-14)13-12(17)10-3-2-4-11(9-10)16(18)19/h2-4,9H,5-8H2,1H3,(H,13,17)/p+1.
What are the key properties of N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide?
N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide has a molecular weight of 265.29 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 7722119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).