1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one

C3H7N3O6 — CID 174387108

IUPAC1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one
SMILESO=C1NC(O)N(O)C(O)(O)N1O
InChIInChI=1S/C3H7N3O6/c7-1-4-2(8)6(12)3(9,10)5(1)11/h1,7,9-12H,(H,4,8)
InChIKeyPHGTWTSGWUWOMU-UHFFFAOYSA-N
MW181.10 g/mol
LogP-3.04
Rot. Bonds

About 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one

1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one (PubChem CID 174387108) has the molecular formula C3H7N3O6 and a molecular weight of 181.10 g/mol. Its IUPAC name is 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one
PubChem CID174387108
Molecular FormulaC3H7N3O6
Molecular Weight181.10 g/mol
Exact Mass181.03
IUPAC Name1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one
SMILESO=C1NC(O)N(O)C(O)(O)N1O
InChIInChI=1S/C3H7N3O6/c7-1-4-2(8)6(12)3(9,10)5(1)11/h1,7,9-12H,(H,4,8)
InChIKeyPHGTWTSGWUWOMU-UHFFFAOYSA-N
XLogP-3.04
TPSA136.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500181.10
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one?
The IUPAC name of 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one (CID 174387108) is 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one.
What is the SMILES notation for 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one?
The canonical SMILES for 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one is O=C1NC(O)N(O)C(O)(O)N1O.
What is the InChIKey of 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one?
The InChIKey is PHGTWTSGWUWOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O6/c7-1-4-2(8)6(12)3(9,10)5(1)11/h1,7,9-12H,(H,4,8).
What are the key properties of 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one?
1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one has a molecular weight of 181.10 g/mol, XLogP of -3.04, 0 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,6-pentahydroxy-1,3,5-triazinan-2-one is sourced from PubChem (CID 174387108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).