diazinane-3,3,4-triol

C4H10N2O3 — CID 67720357

IUPACdiazinane-3,3,4-triol
SMILESOC1CCNNC1(O)O
InChIInChI=1S/C4H10N2O3/c7-3-1-2-5-6-4(3,8)9/h3,5-9H,1-2H2
InChIKeyHAQOOYBIFAXCBM-UHFFFAOYSA-N
MW134.13 g/mol
LogP-2.52
Rot. Bonds

About diazinane-3,3,4-triol

diazinane-3,3,4-triol (PubChem CID 67720357) has the molecular formula C4H10N2O3 and a molecular weight of 134.13 g/mol. Its IUPAC name is diazinane-3,3,4-triol.

Molecular Properties

Compound Namediazinane-3,3,4-triol
PubChem CID67720357
Molecular FormulaC4H10N2O3
Molecular Weight134.13 g/mol
Exact Mass134.07
IUPAC Namediazinane-3,3,4-triol
SMILESOC1CCNNC1(O)O
InChIInChI=1S/C4H10N2O3/c7-3-1-2-5-6-4(3,8)9/h3,5-9H,1-2H2
InChIKeyHAQOOYBIFAXCBM-UHFFFAOYSA-N
XLogP-2.52
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 5-2.52
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 diazinane-3,3,4-triol?
The IUPAC name of diazinane-3,3,4-triol (CID 67720357) is diazinane-3,3,4-triol.
What is the SMILES notation for diazinane-3,3,4-triol?
The canonical SMILES for diazinane-3,3,4-triol is OC1CCNNC1(O)O.
What is the InChIKey of diazinane-3,3,4-triol?
The InChIKey is HAQOOYBIFAXCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O3/c7-3-1-2-5-6-4(3,8)9/h3,5-9H,1-2H2.
What are the key properties of diazinane-3,3,4-triol?
diazinane-3,3,4-triol has a molecular weight of 134.13 g/mol, XLogP of -2.52, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazinane-3,3,4-triol is sourced from PubChem (CID 67720357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).