1,2-diaminoethane-1,1,2-triol

C2H8N2O3 — CID 19983644

IUPAC1,2-diaminoethane-1,1,2-triol
SMILESNC(O)C(N)(O)O
InChIInChI=1S/C2H8N2O3/c3-1(5)2(4,6)7/h1,5-7H,3-4H2
InChIKeyHGZFQXVMJRKYNL-UHFFFAOYSA-N
MW108.10 g/mol
LogP-3.14
Rot. Bonds1

About 1,2-diaminoethane-1,1,2-triol

1,2-diaminoethane-1,1,2-triol (PubChem CID 19983644) has the molecular formula C2H8N2O3 and a molecular weight of 108.10 g/mol. Its IUPAC name is 1,2-diaminoethane-1,1,2-triol.

Molecular Properties

Compound Name1,2-diaminoethane-1,1,2-triol
PubChem CID19983644
Molecular FormulaC2H8N2O3
Molecular Weight108.10 g/mol
Exact Mass108.05
IUPAC Name1,2-diaminoethane-1,1,2-triol
SMILESNC(O)C(N)(O)O
InChIInChI=1S/C2H8N2O3/c3-1(5)2(4,6)7/h1,5-7H,3-4H2
InChIKeyHGZFQXVMJRKYNL-UHFFFAOYSA-N
XLogP-3.14
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 5-3.14
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 1,2-diaminoethane-1,1,2-triol?
The IUPAC name of 1,2-diaminoethane-1,1,2-triol (CID 19983644) is 1,2-diaminoethane-1,1,2-triol.
What is the SMILES notation for 1,2-diaminoethane-1,1,2-triol?
The canonical SMILES for 1,2-diaminoethane-1,1,2-triol is NC(O)C(N)(O)O.
What is the InChIKey of 1,2-diaminoethane-1,1,2-triol?
The InChIKey is HGZFQXVMJRKYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8N2O3/c3-1(5)2(4,6)7/h1,5-7H,3-4H2.
What are the key properties of 1,2-diaminoethane-1,1,2-triol?
1,2-diaminoethane-1,1,2-triol has a molecular weight of 108.10 g/mol, XLogP of -3.14, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminoethane-1,1,2-triol is sourced from PubChem (CID 19983644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).