2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid

C9H9N3O9 — CID 12558383

IUPAC2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(CC(=O)O)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C9H9N3O9/c13-4(14)1-10-7(19)11(2-5(15)16)9(21)12(8(10)20)3-6(17)18/h1-3H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyIVCVVIRNYYSSFR-UHFFFAOYSA-N
MW303.18 g/mol
LogP-3.57
Rot. Bonds6

About 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid

2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid (PubChem CID 12558383) has the molecular formula C9H9N3O9 and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid
PubChem CID12558383
Molecular FormulaC9H9N3O9
Molecular Weight303.18 g/mol
Exact Mass303.03
IUPAC Name2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(CC(=O)O)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C9H9N3O9/c13-4(14)1-10-7(19)11(2-5(15)16)9(21)12(8(10)20)3-6(17)18/h1-3H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyIVCVVIRNYYSSFR-UHFFFAOYSA-N
XLogP-3.57
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 5-3.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[Bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium
CID 20740819
2-[Bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetic acid
CID 20740820
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
2-[3-(Carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid
CID 58730169
2-(3,5-Diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid
CID 59104679
2-[3-(Carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid
CID 69811408

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid?
The IUPAC name of 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid (CID 12558383) is 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid is O=C(O)Cn1c(=O)n(CC(=O)O)c(=O)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid?
The InChIKey is IVCVVIRNYYSSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O9/c13-4(14)1-10-7(19)11(2-5(15)16)9(21)12(8(10)20)3-6(17)18/h1-3H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid?
2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid has a molecular weight of 303.18 g/mol, XLogP of -3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid is sourced from PubChem (CID 12558383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).