2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid

C8H8N2O6 — CID 141415363

IUPAC2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cn(CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C8H8N2O6/c11-5(12)1-4-2-10(3-6(13)14)8(16)9-7(4)15/h2H,1,3H2,(H,11,12)(H,13,14)(H,9,15,16)
InChIKeyQKRRAEHLMBKLHS-UHFFFAOYSA-N
MW228.16 g/mol
LogP-1.75
Rot. Bonds4

About 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid

2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid (PubChem CID 141415363) has the molecular formula C8H8N2O6 and a molecular weight of 228.16 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid
PubChem CID141415363
Molecular FormulaC8H8N2O6
Molecular Weight228.16 g/mol
Exact Mass228.04
IUPAC Name2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cn(CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C8H8N2O6/c11-5(12)1-4-2-10(3-6(13)14)8(16)9-7(4)15/h2H,1,3H2,(H,11,12)(H,13,14)(H,9,15,16)
InChIKeyQKRRAEHLMBKLHS-UHFFFAOYSA-N
XLogP-1.75
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid (CID 141415363) is 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid is O=C(O)Cc1cn(CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid?
The InChIKey is QKRRAEHLMBKLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6/c11-5(12)1-4-2-10(3-6(13)14)8(16)9-7(4)15/h2H,1,3H2,(H,11,12)(H,13,14)(H,9,15,16).
What are the key properties of 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid?
2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid has a molecular weight of 228.16 g/mol, XLogP of -1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-2,4-dioxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 141415363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).