1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine

C14H19N5O6 — CID 170862685

IUPAC1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
SMILESCN1CCN(CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N5O6/c1-15-5-7-16(8-6-15)4-2-3-12-13(18(22)23)9-11(17(20)21)10-14(12)19(24)25/h9-10H,2-8H2,1H3
InChIKeyKWAGXLPUFAUVBH-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.59
Rot. Bonds7

About 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine

1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine (PubChem CID 170862685) has the molecular formula C14H19N5O6 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
PubChem CID170862685
Molecular FormulaC14H19N5O6
Molecular Weight353.34 g/mol
Exact Mass353.13
IUPAC Name1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
SMILESCN1CCN(CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N5O6/c1-15-5-7-16(8-6-15)4-2-3-12-13(18(22)23)9-11(17(20)21)10-14(12)19(24)25/h9-10H,2-8H2,1H3
InChIKeyKWAGXLPUFAUVBH-UHFFFAOYSA-N
XLogP1.59
TPSA135.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine?
The IUPAC name of 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine (CID 170862685) is 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine?
The canonical SMILES for 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine is CN1CCN(CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine?
The InChIKey is KWAGXLPUFAUVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O6/c1-15-5-7-16(8-6-15)4-2-3-12-13(18(22)23)9-11(17(20)21)10-14(12)19(24)25/h9-10H,2-8H2,1H3.
What are the key properties of 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine?
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine has a molecular weight of 353.34 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine is sourced from PubChem (CID 170862685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).