2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate

C6H12N6O10 — CID 87945340

IUPAC2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate
SMILESO=[N+]([O-])OCCN(CCN(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N6O10/c13-9(14)7(3-5-21-11(17)18)1-2-8(10(15)16)4-6-22-12(19)20/h1-6H2
InChIKeyGSQYCICZDDHCSJ-UHFFFAOYSA-N
MW328.19 g/mol
LogP-1.61
Rot. Bonds13

About 2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate

2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate (PubChem CID 87945340) has the molecular formula C6H12N6O10 and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate
PubChem CID87945340
Molecular FormulaC6H12N6O10
Molecular Weight328.19 g/mol
Exact Mass328.06
IUPAC Name2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate
SMILESO=[N+]([O-])OCCN(CCN(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N6O10/c13-9(14)7(3-5-21-11(17)18)1-2-8(10(15)16)4-6-22-12(19)20/h1-6H2
InChIKeyGSQYCICZDDHCSJ-UHFFFAOYSA-N
XLogP-1.61
TPSA197.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate?
The IUPAC name of 2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate (CID 87945340) is 2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate?
The canonical SMILES for 2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate is O=[N+]([O-])OCCN(CCN(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate?
The InChIKey is GSQYCICZDDHCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O10/c13-9(14)7(3-5-21-11(17)18)1-2-8(10(15)16)4-6-22-12(19)20/h1-6H2.
What are the key properties of 2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate?
2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate has a molecular weight of 328.19 g/mol, XLogP of -1.61, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate is sourced from PubChem (CID 87945340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).