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

C6H12N4O9 — CID 11499

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IUPAC2-[bis(2-nitrooxyethyl)amino]ethyl nitrate
SMILESO=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
InChIInChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2
InChIKeyHWKQNAWCHQMZHK-UHFFFAOYSA-N
MW284.18 g/mol
LogP-1.09
Rot. Bonds12

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

2-[bis(2-nitrooxyethyl)amino]ethyl nitrate (PubChem CID 11499) has the molecular formula C6H12N4O9 and a molecular weight of 284.18 g/mol. Its IUPAC name is 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[bis(2-nitrooxyethyl)amino]ethyl nitrate
PubChem CID11499
Molecular FormulaC6H12N4O9
Molecular Weight284.18 g/mol
Exact Mass284.06
IUPAC Name2-[bis(2-nitrooxyethyl)amino]ethyl nitrate
SMILESO=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
InChIInChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2
InChIKeyHWKQNAWCHQMZHK-UHFFFAOYSA-N
XLogP-1.09
TPSA160.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

Diethanolnitramine dinitrate
CID 20150
Ethanol, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-, 1,1',1'',1'''-tetranitrate
CID 168009
Choline, nitrate (ester), hydroxide
CID 68338
Choline nitrate (ester), nitrate
CID 213504
Nitric acid--nitrilotri(ethane-2,1-diyl) trinitrate (1/1)
CID 24187001
Nitricholine Perchlorate
CID 3083998
2-[Bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid)
CID 23170287
Ethanol, 2,2',2''-nitrilotris-, nitrate (salt), mixt. with hydroxylamine nitrate (salt)
CID 156900
Choline, nitrate, perchlorate
CID 138319599
Ethanol, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-, tetranitrate (ester), dinitrate (salt)
CID 170844412
2-[Methyl(2-nitrooxyethyl)amino]ethyl nitrate
CID 23545518
2-[Ethyl(2-nitrooxyethyl)amino]ethyl nitrate
CID 54401777

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate?
The IUPAC name of 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate (CID 11499) is 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate.
What is the SMILES notation for 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate?
The canonical SMILES for 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate is O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-].
What is the InChIKey of 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate?
The InChIKey is HWKQNAWCHQMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2.
What are the key properties of 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate?
2-[bis(2-nitrooxyethyl)amino]ethyl nitrate has a molecular weight of 284.18 g/mol, XLogP of -1.09, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate is sourced from PubChem (CID 11499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).