2-methyl-1,4-dinitropiperazine

C5H10N4O4 — CID 53424650

IUPAC2-methyl-1,4-dinitropiperazine
SMILESCC1CN([N+](=O)[O-])CCN1[N+](=O)[O-]
InChIInChI=1S/C5H10N4O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h5H,2-4H2,1H3
InChIKeyITUQKUDXWSCSIM-UHFFFAOYSA-N
MW190.16 g/mol
LogP-0.62
Rot. Bonds2

About 2-methyl-1,4-dinitropiperazine

2-methyl-1,4-dinitropiperazine (PubChem CID 53424650) has the molecular formula C5H10N4O4 and a molecular weight of 190.16 g/mol. Its IUPAC name is 2-methyl-1,4-dinitropiperazine.

Molecular Properties

Compound Name2-methyl-1,4-dinitropiperazine
PubChem CID53424650
Molecular FormulaC5H10N4O4
Molecular Weight190.16 g/mol
Exact Mass190.07
IUPAC Name2-methyl-1,4-dinitropiperazine
SMILESCC1CN([N+](=O)[O-])CCN1[N+](=O)[O-]
InChIInChI=1S/C5H10N4O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h5H,2-4H2,1H3
InChIKeyITUQKUDXWSCSIM-UHFFFAOYSA-N
XLogP-0.62
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-nitropiperazine
CID 71434785
1-nitroazetidin-3-ol
CID 10701814
[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate
CID 27871435
1-nitroimidazolidine
CID 22048141
1-nitropiperidin-4-ol
CID 141406661
2,4-dinitro-1-phenylpiperazine
CID 141248930
1-nitro-3,6-dihydro-2H-pyridine
CID 141406660
2-(4-nitropiperazin-1-yl)ethanol
CID 45099637
1,1,1-trinitroethane;1,3,5-trinitro-1,3,5-triazinane
CID 174864696
1,2-dinitroazetidine;sulfuric acid
CID 126582238
1,5-dinitro-1,5-diazocane-3,7-dione
CID 10681055
N,N-dimethylformamide;1,3,5,7-tetranitro-1,3,5,7-tetrazocane
CID 6451475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-dinitropiperazine?
The IUPAC name of 2-methyl-1,4-dinitropiperazine (CID 53424650) is 2-methyl-1,4-dinitropiperazine.
What is the SMILES notation for 2-methyl-1,4-dinitropiperazine?
The canonical SMILES for 2-methyl-1,4-dinitropiperazine is CC1CN([N+](=O)[O-])CCN1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1,4-dinitropiperazine?
The InChIKey is ITUQKUDXWSCSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h5H,2-4H2,1H3.
What are the key properties of 2-methyl-1,4-dinitropiperazine?
2-methyl-1,4-dinitropiperazine has a molecular weight of 190.16 g/mol, XLogP of -0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-dinitropiperazine is sourced from PubChem (CID 53424650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).