1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione

C9H13N3O4 — CID 19347712

IUPAC1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCn1c(=O)[nH]c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C9H13N3O4/c1-2-3-11-7(13)10-8(14)12(9(11)15)4-6-5-16-6/h6H,2-5H2,1H3,(H,10,13,14)
InChIKeyBZRKJWCAFBPGCG-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.49
Rot. Bonds4

About 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione

1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 19347712) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione
PubChem CID19347712
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCn1c(=O)[nH]c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C9H13N3O4/c1-2-3-11-7(13)10-8(14)12(9(11)15)4-6-5-16-6/h6H,2-5H2,1H3,(H,10,13,14)
InChIKeyBZRKJWCAFBPGCG-UHFFFAOYSA-N
XLogP-1.49
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione (CID 19347712) is 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione is CCCn1c(=O)[nH]c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is BZRKJWCAFBPGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-3-11-7(13)10-8(14)12(9(11)15)4-6-5-16-6/h6H,2-5H2,1H3,(H,10,13,14).
What are the key properties of 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione?
1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 227.22 g/mol, XLogP of -1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 19347712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).