1-aminopropane-1,2,2-triol

C3H9NO3 — CID 89487611

IUPAC1-aminopropane-1,2,2-triol
SMILESCC(O)(O)C(N)O
InChIInChI=1S/C3H9NO3/c1-3(6,7)2(4)5/h2,5-7H,4H2,1H3
InChIKeyBIIYISZXGFKWIL-UHFFFAOYSA-N
MW107.11 g/mol
LogP-2.04
Rot. Bonds1

About 1-aminopropane-1,2,2-triol

1-aminopropane-1,2,2-triol (PubChem CID 89487611) has the molecular formula C3H9NO3 and a molecular weight of 107.11 g/mol. Its IUPAC name is 1-aminopropane-1,2,2-triol.

Molecular Properties

Compound Name1-aminopropane-1,2,2-triol
PubChem CID89487611
Molecular FormulaC3H9NO3
Molecular Weight107.11 g/mol
Exact Mass107.06
IUPAC Name1-aminopropane-1,2,2-triol
SMILESCC(O)(O)C(N)O
InChIInChI=1S/C3H9NO3/c1-3(6,7)2(4)5/h2,5-7H,4H2,1H3
InChIKeyBIIYISZXGFKWIL-UHFFFAOYSA-N
XLogP-2.04
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1-aminopropane-1,2,2-triol?
The IUPAC name of 1-aminopropane-1,2,2-triol (CID 89487611) is 1-aminopropane-1,2,2-triol.
What is the SMILES notation for 1-aminopropane-1,2,2-triol?
The canonical SMILES for 1-aminopropane-1,2,2-triol is CC(O)(O)C(N)O.
What is the InChIKey of 1-aminopropane-1,2,2-triol?
The InChIKey is BIIYISZXGFKWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3/c1-3(6,7)2(4)5/h2,5-7H,4H2,1H3.
What are the key properties of 1-aminopropane-1,2,2-triol?
1-aminopropane-1,2,2-triol has a molecular weight of 107.11 g/mol, XLogP of -2.04, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropane-1,2,2-triol is sourced from PubChem (CID 89487611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).