2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid

C9H13N3O5 — CID 68779640

IUPAC2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid
SMILESCC(C)(CCn1c(=O)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O5/c1-9(2,5(13)14)3-4-12-7(16)10-6(15)11-8(12)17/h3-4H2,1-2H3,(H,13,14)(H2,10,11,15,16,17)
InChIKeyCQQWOKLQZVETTG-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.27
Rot. Bonds4

About 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid

2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid (PubChem CID 68779640) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid
PubChem CID68779640
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid
SMILESCC(C)(CCn1c(=O)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O5/c1-9(2,5(13)14)3-4-12-7(16)10-6(15)11-8(12)17/h3-4H2,1-2H3,(H,13,14)(H2,10,11,15,16,17)
InChIKeyCQQWOKLQZVETTG-UHFFFAOYSA-N
XLogP-1.27
TPSA125.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid (CID 68779640) is 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid is CC(C)(CCn1c(=O)[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid?
The InChIKey is CQQWOKLQZVETTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-9(2,5(13)14)3-4-12-7(16)10-6(15)11-8(12)17/h3-4H2,1-2H3,(H,13,14)(H2,10,11,15,16,17).
What are the key properties of 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid?
2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid has a molecular weight of 243.22 g/mol, XLogP of -1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid is sourced from PubChem (CID 68779640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).