1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid

C9H13N3O6 — CID 174894609

IUPAC1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H9N3O4.C3H4O2/c1-2-3(10)9-5(12)7-4(11)8-6(9)13;1-2-3(4)5/h3,10H,2H2,1H3,(H2,7,8,11,12,13);2H,1H2,(H,4,5)
InChIKeyYJSVWXLHFHHIAV-UHFFFAOYSA-N
MW259.22 g/mol
LogP-1.62
Rot. Bonds3

About 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid

1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid (PubChem CID 174894609) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid.

Molecular Properties

Compound Name1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid
PubChem CID174894609
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Name1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H9N3O4.C3H4O2/c1-2-3(10)9-5(12)7-4(11)8-6(9)13;1-2-3(4)5/h3,10H,2H2,1H3,(H2,7,8,11,12,13);2H,1H2,(H,4,5)
InChIKeyYJSVWXLHFHHIAV-UHFFFAOYSA-N
XLogP-1.62
TPSA145.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid?
The IUPAC name of 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid (CID 174894609) is 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid.
What is the SMILES notation for 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid?
The canonical SMILES for 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid is C=CC(=O)O.CCC(O)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid?
The InChIKey is YJSVWXLHFHHIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4.C3H4O2/c1-2-3(10)9-5(12)7-4(11)8-6(9)13;1-2-3(4)5/h3,10H,2H2,1H3,(H2,7,8,11,12,13);2H,1H2,(H,4,5).
What are the key properties of 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid?
1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid has a molecular weight of 259.22 g/mol, XLogP of -1.62, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione;prop-2-enoic acid is sourced from PubChem (CID 174894609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).