5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide

C12H15FN4O3 — CID 83014030

IUPAC5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide
SMILESCN1CCN(NC(=O)c2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15FN4O3/c1-15-4-6-16(7-5-15)14-12(18)10-8-9(13)2-3-11(10)17(19)20/h2-3,8H,4-7H2,1H3,(H,14,18)
InChIKeyZSDLYUPKARXKIZ-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.63
Rot. Bonds3

About 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide

5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide (PubChem CID 83014030) has the molecular formula C12H15FN4O3 and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide
PubChem CID83014030
Molecular FormulaC12H15FN4O3
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide
SMILESCN1CCN(NC(=O)c2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15FN4O3/c1-15-4-6-16(7-5-15)14-12(18)10-8-9(13)2-3-11(10)17(19)20/h2-3,8H,4-7H2,1H3,(H,14,18)
InChIKeyZSDLYUPKARXKIZ-UHFFFAOYSA-N
XLogP0.63
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.63
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'}

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Related Compounds

2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide
CID 104699486
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
5-hydroxy-2-nitro-N-piperidin-1-ylbenzamide
CID 107076391
4-hydrazinyl-N-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 83015290
5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 62046517
N-(4-methylpiperazin-1-yl)-2-nitrobenzenecarbothioamide
CID 806598
5-(ethylamino)-2-nitro-N-piperidin-1-ylbenzamide
CID 83016700
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 65315617
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide (CID 83014030) is 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide is CN1CCN(NC(=O)c2cc(F)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
The InChIKey is ZSDLYUPKARXKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3/c1-15-4-6-16(7-5-15)14-12(18)10-8-9(13)2-3-11(10)17(19)20/h2-3,8H,4-7H2,1H3,(H,14,18).
What are the key properties of 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide has a molecular weight of 282.27 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide is sourced from PubChem (CID 83014030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).