5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione

C5H6N2O4 — CID 141227238

IUPAC5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CO)C(=O)N1
InChIInChI=1S/C5H6N2O4/c8-1-2-3(9)6-5(11)7-4(2)10/h2,8H,1H2,(H2,6,7,9,10,11)
InChIKeyMMDHADJQWKZCAO-UHFFFAOYSA-N
MW158.11 g/mol
LogP-2.04
Rot. Bonds1

About 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione

5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 141227238) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione
PubChem CID141227238
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CO)C(=O)N1
InChIInChI=1S/C5H6N2O4/c8-1-2-3(9)6-5(11)7-4(2)10/h2,8H,1H2,(H2,6,7,9,10,11)
InChIKeyMMDHADJQWKZCAO-UHFFFAOYSA-N
XLogP-2.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-2.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione (CID 141227238) is 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(CO)C(=O)N1.
What is the InChIKey of 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MMDHADJQWKZCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c8-1-2-3(9)6-5(11)7-4(2)10/h2,8H,1H2,(H2,6,7,9,10,11).
What are the key properties of 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione?
5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 158.11 g/mol, XLogP of -2.04, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 141227238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).