1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol

C14H19Cl2N5O7 — CID 54605664

IUPAC1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol
SMILESClCCN1CCN(CCCl)CC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H16Cl2N2.C6H3N3O7/c9-1-3-11-5-7-12(4-2-10)8-6-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H2;1-2,10H
InChIKeyZYZKXTUWMPKCCT-UHFFFAOYSA-N
MW440.24 g/mol
LogP2.20
Rot. Bonds7

About 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol

1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol (PubChem CID 54605664) has the molecular formula C14H19Cl2N5O7 and a molecular weight of 440.24 g/mol. Its IUPAC name is 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol
PubChem CID54605664
Molecular FormulaC14H19Cl2N5O7
Molecular Weight440.24 g/mol
Exact Mass439.07
IUPAC Name1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol
SMILESClCCN1CCN(CCCl)CC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H16Cl2N2.C6H3N3O7/c9-1-3-11-5-7-12(4-2-10)8-6-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H2;1-2,10H
InChIKeyZYZKXTUWMPKCCT-UHFFFAOYSA-N
XLogP2.20
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
(1R,4R)-8-azatricyclo[6.3.1.04,12]dodecane;2,4,6-trinitrophenol
CID 71299516
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol?
The IUPAC name of 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol (CID 54605664) is 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol.
What is the SMILES notation for 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol?
The canonical SMILES for 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol is ClCCN1CCN(CCCl)CC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol?
The InChIKey is ZYZKXTUWMPKCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2N2.C6H3N3O7/c9-1-3-11-5-7-12(4-2-10)8-6-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H2;1-2,10H.
What are the key properties of 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol?
1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol has a molecular weight of 440.24 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol is sourced from PubChem (CID 54605664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).