1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine

C12H16N6O2 — CID 169325480

IUPAC1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine
SMILESCc1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1N=[N+]=[N-]
InChIInChI=1S/C12H16N6O2/c1-9-7-12(18(19)20)11(8-10(9)14-15-13)17-5-3-16(2)4-6-17/h7-8H,3-6H2,1-2H3
InChIKeyQABZHJURBDQIMS-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.60
Rot. Bonds3

About 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine

1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine (PubChem CID 169325480) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine
PubChem CID169325480
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine
SMILESCc1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1N=[N+]=[N-]
InChIInChI=1S/C12H16N6O2/c1-9-7-12(18(19)20)11(8-10(9)14-15-13)17-5-3-16(2)4-6-17/h7-8H,3-6H2,1-2H3
InChIKeyQABZHJURBDQIMS-UHFFFAOYSA-N
XLogP2.60
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

4-(5-azido-4-methyl-2-nitrophenyl)morpholine
CID 150718881
1-(5-azido-2,4-dinitrophenyl)piperidine
CID 169326393
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide
CID 44629877
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346

Frequently Asked Questions

What is the IUPAC name of 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine?
The IUPAC name of 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine (CID 169325480) is 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine.
What is the SMILES notation for 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine?
The canonical SMILES for 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine is Cc1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1N=[N+]=[N-].
What is the InChIKey of 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine?
The InChIKey is QABZHJURBDQIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-9-7-12(18(19)20)11(8-10(9)14-15-13)17-5-3-16(2)4-6-17/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine?
1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine has a molecular weight of 276.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-azido-4-methyl-2-nitrophenyl)-4-methylpiperazine is sourced from PubChem (CID 169325480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).