2-methoxyethyl nitrate

C3H7NO4 — CID 12850049

IUPAC2-methoxyethyl nitrate
SMILESCOCCO[N+](=O)[O-]
InChIInChI=1S/C3H7NO4/c1-7-2-3-8-4(5)6/h2-3H2,1H3
InChIKeyAKZQCXBUCFFJRW-UHFFFAOYSA-N
MW121.09 g/mol
LogP-0.16
Rot. Bonds4

About 2-methoxyethyl nitrate

2-methoxyethyl nitrate (PubChem CID 12850049) has the molecular formula C3H7NO4 and a molecular weight of 121.09 g/mol. Its IUPAC name is 2-methoxyethyl nitrate.

Molecular Properties

Compound Name2-methoxyethyl nitrate
PubChem CID12850049
Molecular FormulaC3H7NO4
Molecular Weight121.09 g/mol
Exact Mass121.04
IUPAC Name2-methoxyethyl nitrate
SMILESCOCCO[N+](=O)[O-]
InChIInChI=1S/C3H7NO4/c1-7-2-3-8-4(5)6/h2-3H2,1H3
InChIKeyAKZQCXBUCFFJRW-UHFFFAOYSA-N
XLogP-0.16
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl nitrate?
The IUPAC name of 2-methoxyethyl nitrate (CID 12850049) is 2-methoxyethyl nitrate.
What is the SMILES notation for 2-methoxyethyl nitrate?
The canonical SMILES for 2-methoxyethyl nitrate is COCCO[N+](=O)[O-].
What is the InChIKey of 2-methoxyethyl nitrate?
The InChIKey is AKZQCXBUCFFJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO4/c1-7-2-3-8-4(5)6/h2-3H2,1H3.
What are the key properties of 2-methoxyethyl nitrate?
2-methoxyethyl nitrate has a molecular weight of 121.09 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl nitrate is sourced from PubChem (CID 12850049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).