1,2-diethoxyethane;nitric acid

C6H15NO5 — CID 23002762

IUPAC1,2-diethoxyethane;nitric acid
SMILESCCOCCOCC.O=[N+]([O-])O
InChIInChI=1S/C6H14O2.HNO3/c1-3-7-5-6-8-4-2;2-1(3)4/h3-6H2,1-2H3;(H,2,3,4)
InChIKeyHQFRAFMUTSUKQJ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.71
Rot. Bonds5

About 1,2-diethoxyethane;nitric acid

1,2-diethoxyethane;nitric acid (PubChem CID 23002762) has the molecular formula C6H15NO5 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1,2-diethoxyethane;nitric acid.

Molecular Properties

Compound Name1,2-diethoxyethane;nitric acid
PubChem CID23002762
Molecular FormulaC6H15NO5
Molecular Weight181.19 g/mol
Exact Mass181.10
IUPAC Name1,2-diethoxyethane;nitric acid
SMILESCCOCCOCC.O=[N+]([O-])O
InChIInChI=1S/C6H14O2.HNO3/c1-3-7-5-6-8-4-2;2-1(3)4/h3-6H2,1-2H3;(H,2,3,4)
InChIKeyHQFRAFMUTSUKQJ-UHFFFAOYSA-N
XLogP0.71
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethylene glycol dinitrate
CID 61198
Triethylene glycol, dinitrate
CID 8099
Triethylene glycol, mononitrate
CID 542710
Diethylene glycol, mononitrate
CID 519798
Nitrous acid, 2-ethoxyethyl ester
CID 11040683
Diglykol-dinitrit
CID 129891322
2-Ethoxyethyl nitrate
CID 13318291
2-(2-Ethoxyethoxy)ethyl nitrate
CID 13766231
1,4-Dioxane;nitrous acid
CID 15894010
2-Propoxyethyl nitrite
CID 19016666
2-Butoxyethyl nitrite
CID 19016698
2-(2-Methoxyethoxy)ethyl nitrate
CID 20029681

Frequently Asked Questions

What is the IUPAC name of 1,2-diethoxyethane;nitric acid?
The IUPAC name of 1,2-diethoxyethane;nitric acid (CID 23002762) is 1,2-diethoxyethane;nitric acid.
What is the SMILES notation for 1,2-diethoxyethane;nitric acid?
The canonical SMILES for 1,2-diethoxyethane;nitric acid is CCOCCOCC.O=[N+]([O-])O.
What is the InChIKey of 1,2-diethoxyethane;nitric acid?
The InChIKey is HQFRAFMUTSUKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.HNO3/c1-3-7-5-6-8-4-2;2-1(3)4/h3-6H2,1-2H3;(H,2,3,4).
What are the key properties of 1,2-diethoxyethane;nitric acid?
1,2-diethoxyethane;nitric acid has a molecular weight of 181.19 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethoxyethane;nitric acid is sourced from PubChem (CID 23002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).