1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine

C22H29FN8O8 — CID 158807698

IUPAC1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O4.C6H3FN2O4.C5H12N2/c1-12-4-6-13(7-5-12)10-3-2-9(14(16)17)8-11(10)15(18)19;7-5-2-1-4(8(10)11)3-6(5)9(12)13;1-7-4-2-6-3-5-7/h2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3
InChIKeyIUHGEWMBEJFQGQ-UHFFFAOYSA-N
MW552.52 g/mol
LogP2.42
Rot. Bonds5

About 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine

1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine (PubChem CID 158807698) has the molecular formula C22H29FN8O8 and a molecular weight of 552.52 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine
PubChem CID158807698
Molecular FormulaC22H29FN8O8
Molecular Weight552.52 g/mol
Exact Mass552.21
IUPAC Name1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O4.C6H3FN2O4.C5H12N2/c1-12-4-6-13(7-5-12)10-3-2-9(14(16)17)8-11(10)15(18)19;7-5-2-1-4(8(10)11)3-6(5)9(12)13;1-7-4-2-6-3-5-7/h2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3
InChIKeyIUHGEWMBEJFQGQ-UHFFFAOYSA-N
XLogP2.42
TPSA194.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
CID 162059221
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide
CID 44629877

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine?
The IUPAC name of 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine (CID 158807698) is 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine is CN1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine?
The InChIKey is IUHGEWMBEJFQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4.C6H3FN2O4.C5H12N2/c1-12-4-6-13(7-5-12)10-3-2-9(14(16)17)8-11(10)15(18)19;7-5-2-1-4(8(10)11)3-6(5)9(12)13;1-7-4-2-6-3-5-7/h2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine?
1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine has a molecular weight of 552.52 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-4-methylpiperazine;1-fluoro-2,4-dinitrobenzene;1-methylpiperazine is sourced from PubChem (CID 158807698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).