2-(hydroxymethylamino)ethane-1,1,1-triol

C3H9NO4 — CID 141135778

IUPAC2-(hydroxymethylamino)ethane-1,1,1-triol
SMILESOCNCC(O)(O)O
InChIInChI=1S/C3H9NO4/c5-2-4-1-3(6,7)8/h4-8H,1-2H2
InChIKeyGQTGCLHFGTWJBK-UHFFFAOYSA-N
MW123.11 g/mol
LogP-2.84
Rot. Bonds3

About 2-(hydroxymethylamino)ethane-1,1,1-triol

2-(hydroxymethylamino)ethane-1,1,1-triol (PubChem CID 141135778) has the molecular formula C3H9NO4 and a molecular weight of 123.11 g/mol. Its IUPAC name is 2-(hydroxymethylamino)ethane-1,1,1-triol.

Molecular Properties

Compound Name2-(hydroxymethylamino)ethane-1,1,1-triol
PubChem CID141135778
Molecular FormulaC3H9NO4
Molecular Weight123.11 g/mol
Exact Mass123.05
IUPAC Name2-(hydroxymethylamino)ethane-1,1,1-triol
SMILESOCNCC(O)(O)O
InChIInChI=1S/C3H9NO4/c5-2-4-1-3(6,7)8/h4-8H,1-2H2
InChIKeyGQTGCLHFGTWJBK-UHFFFAOYSA-N
XLogP-2.84
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-2.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylamino)ethane-1,1,1-triol?
The IUPAC name of 2-(hydroxymethylamino)ethane-1,1,1-triol (CID 141135778) is 2-(hydroxymethylamino)ethane-1,1,1-triol.
What is the SMILES notation for 2-(hydroxymethylamino)ethane-1,1,1-triol?
The canonical SMILES for 2-(hydroxymethylamino)ethane-1,1,1-triol is OCNCC(O)(O)O.
What is the InChIKey of 2-(hydroxymethylamino)ethane-1,1,1-triol?
The InChIKey is GQTGCLHFGTWJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO4/c5-2-4-1-3(6,7)8/h4-8H,1-2H2.
What are the key properties of 2-(hydroxymethylamino)ethane-1,1,1-triol?
2-(hydroxymethylamino)ethane-1,1,1-triol has a molecular weight of 123.11 g/mol, XLogP of -2.84, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylamino)ethane-1,1,1-triol is sourced from PubChem (CID 141135778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).