2-methoxyethylazanium formate

C4H11NO3 — CID 134716574

IUPAC2-methoxyethylazanium formate
SMILESCOCC[NH3+].O=C[O-]
InChIInChI=1S/C3H9NO.CH2O2/c1-5-3-2-4;2-1-3/h2-4H2,1H3;1H,(H,2,3)
InChIKeyIDIBMHHCTCUEOZ-UHFFFAOYSA-N
MW121.14 g/mol
LogP-2.76
Rot. Bonds2

About 2-methoxyethylazanium formate

2-methoxyethylazanium formate (PubChem CID 134716574) has the molecular formula C4H11NO3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 2-methoxyethylazanium formate.

Molecular Properties

Compound Name2-methoxyethylazanium formate
PubChem CID134716574
Molecular FormulaC4H11NO3
Molecular Weight121.14 g/mol
Exact Mass121.07
IUPAC Name2-methoxyethylazanium formate
SMILESCOCC[NH3+].O=C[O-]
InChIInChI=1S/C3H9NO.CH2O2/c1-5-3-2-4;2-1-3/h2-4H2,1H3;1H,(H,2,3)
InChIKeyIDIBMHHCTCUEOZ-UHFFFAOYSA-N
XLogP-2.76
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethylazanium formate?
The IUPAC name of 2-methoxyethylazanium formate (CID 134716574) is 2-methoxyethylazanium formate.
What is the SMILES notation for 2-methoxyethylazanium formate?
The canonical SMILES for 2-methoxyethylazanium formate is COCC[NH3+].O=C[O-].
What is the InChIKey of 2-methoxyethylazanium formate?
The InChIKey is IDIBMHHCTCUEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO.CH2O2/c1-5-3-2-4;2-1-3/h2-4H2,1H3;1H,(H,2,3).
What are the key properties of 2-methoxyethylazanium formate?
2-methoxyethylazanium formate has a molecular weight of 121.14 g/mol, XLogP of -2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethylazanium formate is sourced from PubChem (CID 134716574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).