2,4-dinitro-1-phenylpiperazine

C10H12N4O4 — CID 141248930

IUPAC2,4-dinitro-1-phenylpiperazine
SMILESO=[N+]([O-])C1CN([N+](=O)[O-])CCN1c1ccccc1
InChIInChI=1S/C10H12N4O4/c15-13(16)10-8-11(14(17)18)6-7-12(10)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyCVRHPUVXRTYBNZ-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.60
Rot. Bonds3

About 2,4-dinitro-1-phenylpiperazine

2,4-dinitro-1-phenylpiperazine (PubChem CID 141248930) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2,4-dinitro-1-phenylpiperazine.

Molecular Properties

Compound Name2,4-dinitro-1-phenylpiperazine
PubChem CID141248930
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name2,4-dinitro-1-phenylpiperazine
SMILESO=[N+]([O-])C1CN([N+](=O)[O-])CCN1c1ccccc1
InChIInChI=1S/C10H12N4O4/c15-13(16)10-8-11(14(17)18)6-7-12(10)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyCVRHPUVXRTYBNZ-UHFFFAOYSA-N
XLogP0.60
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-phenylpiperazine?
The IUPAC name of 2,4-dinitro-1-phenylpiperazine (CID 141248930) is 2,4-dinitro-1-phenylpiperazine.
What is the SMILES notation for 2,4-dinitro-1-phenylpiperazine?
The canonical SMILES for 2,4-dinitro-1-phenylpiperazine is O=[N+]([O-])C1CN([N+](=O)[O-])CCN1c1ccccc1.
What is the InChIKey of 2,4-dinitro-1-phenylpiperazine?
The InChIKey is CVRHPUVXRTYBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c15-13(16)10-8-11(14(17)18)6-7-12(10)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 2,4-dinitro-1-phenylpiperazine?
2,4-dinitro-1-phenylpiperazine has a molecular weight of 252.23 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-phenylpiperazine is sourced from PubChem (CID 141248930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).