2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid

C9H13N3O5 — CID 59104679

IUPAC2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid
SMILESCCn1c(=O)n(CC)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C9H13N3O5/c1-3-10-7(15)11(4-2)9(17)12(8(10)16)5-6(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyYGEJFGFGGQBEAQ-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.70
Rot. Bonds4

About 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid

2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid (PubChem CID 59104679) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid
PubChem CID59104679
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid
SMILESCCn1c(=O)n(CC)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C9H13N3O5/c1-3-10-7(15)11(4-2)9(17)12(8(10)16)5-6(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyYGEJFGFGGQBEAQ-UHFFFAOYSA-N
XLogP-1.70
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triacetic acid
CID 12558383
2-[3,5-Bis(carboxymethyl)-1,3,5-triazinan-1-yl]acetic acid
CID 12633661
[Carboxy-(dicarboxyamino)methyl]-trimethylazanium
CID 17890451
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)acetic acid
CID 20493986
2-[Carboxymethyl(dimethylcarbamoyl)amino]acetic acid
CID 20740821
2-[[Carboxymethyl(methyl)carbamoyl]-methylamino]acetic acid
CID 20740822
2-(3-Ethyl-2,4-dioxo-1,3-diazinan-1-yl)acetic acid
CID 20746989
2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetic acid
CID 21660338
1,3,5-Tris(2,2,2-trihydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 21759452
2-(3,5-Dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid
CID 23083495
1,3,5-Triazinane-1,2,3,4,5,6-hexacarboxylic acid
CID 53647712
2-[3,5-Bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 57263006

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid?
The IUPAC name of 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid (CID 59104679) is 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid.
What is the SMILES notation for 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid?
The canonical SMILES for 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid is CCn1c(=O)n(CC)c(=O)n(CC(=O)O)c1=O.
What is the InChIKey of 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid?
The InChIKey is YGEJFGFGGQBEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-3-10-7(15)11(4-2)9(17)12(8(10)16)5-6(13)14/h3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid?
2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid has a molecular weight of 243.22 g/mol, XLogP of -1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid is sourced from PubChem (CID 59104679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).