5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate

C7H10ClN7O10 — CID 118693224

IUPAC5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
SMILESClc1cnnnn1.O=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C5H9N3O10.C2HClN4/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15;3-2-1-4-6-7-5-2/h9H,1-4H2;1H
InChIKeyNCSLLTVITFSTTR-UHFFFAOYSA-N
MW387.65 g/mol
LogP-1.49
Rot. Bonds10

About 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate

5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate (PubChem CID 118693224) has the molecular formula C7H10ClN7O10 and a molecular weight of 387.65 g/mol. Its IUPAC name is 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.

Molecular Properties

Compound Name5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
PubChem CID118693224
Molecular FormulaC7H10ClN7O10
Molecular Weight387.65 g/mol
Exact Mass387.02
IUPAC Name5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
SMILESClc1cnnnn1.O=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C5H9N3O10.C2HClN4/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15;3-2-1-4-6-7-5-2/h9H,1-4H2;1H
InChIKeyNCSLLTVITFSTTR-UHFFFAOYSA-N
XLogP-1.49
TPSA228.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
The IUPAC name of 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate (CID 118693224) is 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.
What is the SMILES notation for 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
The canonical SMILES for 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate is Clc1cnnnn1.O=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
The InChIKey is NCSLLTVITFSTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O10.C2HClN4/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15;3-2-1-4-6-7-5-2/h9H,1-4H2;1H.
What are the key properties of 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate has a molecular weight of 387.65 g/mol, XLogP of -1.49, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate is sourced from PubChem (CID 118693224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).