3-(hydroxyamino)propane-1,1,2,3-tetrol

C3H9NO5 — CID 126544770

IUPAC3-(hydroxyamino)propane-1,1,2,3-tetrol
SMILESONC(O)C(O)C(O)O
InChIInChI=1S/C3H9NO5/c5-1(3(7)8)2(6)4-9/h1-9H
InChIKeyKHTYRKMJBUOCBA-UHFFFAOYSA-N
MW139.11 g/mol
LogP-3.04
Rot. Bonds3

About 3-(hydroxyamino)propane-1,1,2,3-tetrol

3-(hydroxyamino)propane-1,1,2,3-tetrol (PubChem CID 126544770) has the molecular formula C3H9NO5 and a molecular weight of 139.11 g/mol. Its IUPAC name is 3-(hydroxyamino)propane-1,1,2,3-tetrol.

Molecular Properties

Compound Name3-(hydroxyamino)propane-1,1,2,3-tetrol
PubChem CID126544770
Molecular FormulaC3H9NO5
Molecular Weight139.11 g/mol
Exact Mass139.05
IUPAC Name3-(hydroxyamino)propane-1,1,2,3-tetrol
SMILESONC(O)C(O)C(O)O
InChIInChI=1S/C3H9NO5/c5-1(3(7)8)2(6)4-9/h1-9H
InChIKeyKHTYRKMJBUOCBA-UHFFFAOYSA-N
XLogP-3.04
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500139.11
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 3-(hydroxyamino)propane-1,1,2,3-tetrol?
The IUPAC name of 3-(hydroxyamino)propane-1,1,2,3-tetrol (CID 126544770) is 3-(hydroxyamino)propane-1,1,2,3-tetrol.
What is the SMILES notation for 3-(hydroxyamino)propane-1,1,2,3-tetrol?
The canonical SMILES for 3-(hydroxyamino)propane-1,1,2,3-tetrol is ONC(O)C(O)C(O)O.
What is the InChIKey of 3-(hydroxyamino)propane-1,1,2,3-tetrol?
The InChIKey is KHTYRKMJBUOCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO5/c5-1(3(7)8)2(6)4-9/h1-9H.
What are the key properties of 3-(hydroxyamino)propane-1,1,2,3-tetrol?
3-(hydroxyamino)propane-1,1,2,3-tetrol has a molecular weight of 139.11 g/mol, XLogP of -3.04, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxyamino)propane-1,1,2,3-tetrol is sourced from PubChem (CID 126544770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).