1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione

C7H9N3O4 — CID 20512035

IUPAC1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1OC1Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O4/c1-3-4(14-3)2-10-6(12)8-5(11)9-7(10)13/h3-4H,2H2,1H3,(H2,8,9,11,12,13)
InChIKeyBBTUXXAQMLMZNI-UHFFFAOYSA-N
MW199.17 g/mol
LogP-1.99
Rot. Bonds2

About 1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione

1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 20512035) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID20512035
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1OC1Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O4/c1-3-4(14-3)2-10-6(12)8-5(11)9-7(10)13/h3-4H,2H2,1H3,(H2,8,9,11,12,13)
InChIKeyBBTUXXAQMLMZNI-UHFFFAOYSA-N
XLogP-1.99
TPSA100.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 20512035) is 1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione is CC1OC1Cn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is BBTUXXAQMLMZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-3-4(14-3)2-10-6(12)8-5(11)9-7(10)13/h3-4H,2H2,1H3,(H2,8,9,11,12,13).
What are the key properties of 1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 199.17 g/mol, XLogP of -1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20512035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).