N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide

C12H15FN4O3 — CID 44629877

IUPACN-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide
SMILESC=[N+]([O-])c1cc([N+](=O)[O-])c(F)cc1N1CCN(C)CC1
InChIInChI=1S/C12H15FN4O3/c1-14-3-5-16(6-4-14)12-7-9(13)10(17(19)20)8-11(12)15(2)18/h7-8H,2-6H2,1H3
InChIKeyIDDKUHJMDBJTLV-UHFFFAOYSA-N
MW282.28 g/mol
LogP1.33
Rot. Bonds3

About N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide

N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide (PubChem CID 44629877) has the molecular formula C12H15FN4O3 and a molecular weight of 282.28 g/mol. Its IUPAC name is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide.

Molecular Properties

Compound NameN-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide
PubChem CID44629877
Molecular FormulaC12H15FN4O3
Molecular Weight282.28 g/mol
Exact Mass282.11
IUPAC NameN-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide
SMILESC=[N+]([O-])c1cc([N+](=O)[O-])c(F)cc1N1CCN(C)CC1
InChIInChI=1S/C12H15FN4O3/c1-14-3-5-16(6-4-14)12-7-9(13)10(17(19)20)8-11(12)15(2)18/h7-8H,2-6H2,1H3
InChIKeyIDDKUHJMDBJTLV-UHFFFAOYSA-N
XLogP1.33
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide 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

1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
CID 104699617
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
2-fluoro-5-nitro-4-pyrrolidin-1-ylbenzaldehyde
CID 118226277
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine
CID 158807698
7-fluoro-2-methyl-6-nitro-3,4-dihydro-1H-isoquinoline
CID 118550072
2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
CID 118226374
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide
CID 104699486

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide?
The IUPAC name of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide (CID 44629877) is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide.
What is the SMILES notation for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide?
The canonical SMILES for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide is C=[N+]([O-])c1cc([N+](=O)[O-])c(F)cc1N1CCN(C)CC1.
What is the InChIKey of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide?
The InChIKey is IDDKUHJMDBJTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3/c1-14-3-5-16(6-4-14)12-7-9(13)10(17(19)20)8-11(12)15(2)18/h7-8H,2-6H2,1H3.
What are the key properties of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide?
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide has a molecular weight of 282.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide is sourced from PubChem (CID 44629877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).