2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid

C8H8N2O6 — CID 95916407

IUPAC2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccn(CC(=O)O)c(=O)c1=O
InChIInChI=1S/C8H8N2O6/c11-5(12)3-9-1-2-10(4-6(13)14)8(16)7(9)15/h1-2H,3-4H2,(H,11,12)(H,13,14)
InChIKeyIXBHTJCESYXCNM-UHFFFAOYSA-N
MW228.16 g/mol
LogP-1.82
Rot. Bonds4

About 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid

2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid (PubChem CID 95916407) has the molecular formula C8H8N2O6 and a molecular weight of 228.16 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid
PubChem CID95916407
Molecular FormulaC8H8N2O6
Molecular Weight228.16 g/mol
Exact Mass228.04
IUPAC Name2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccn(CC(=O)O)c(=O)c1=O
InChIInChI=1S/C8H8N2O6/c11-5(12)3-9-1-2-10(4-6(13)14)8(16)7(9)15/h1-2H,3-4H2,(H,11,12)(H,13,14)
InChIKeyIXBHTJCESYXCNM-UHFFFAOYSA-N
XLogP-1.82
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,6-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetic acid
CID 95916364
2-(3-cyano-2-oxo-1-pyridinyl)acetic acid
CID 21493819
2-(3-acetamido-2-oxo-1-pyridinyl)acetic acid
CID 11820421
2-[3-(3-hydroxypropoxy)-2-oxo-1-pyridinyl]acetic acid
CID 82056097
2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid
CID 141341834
1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
CID 84755749
2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
CID 82063004
2-[3-(cyclopropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid
CID 112707991
2-(3-heptoxy-2-oxo-1-pyridinyl)acetic acid
CID 82056085
2-(5-sulfanylideneimidazo[1,2-a]pyridin-1-yl)acetic acid
CID 14075745
2-[3-[2-(diethylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]acetic acid
CID 82056062
2-[3-(cyclopropylmethylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid
CID 110082553

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid (CID 95916407) is 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid is O=C(O)Cn1ccn(CC(=O)O)c(=O)c1=O.
What is the InChIKey of 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid?
The InChIKey is IXBHTJCESYXCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6/c11-5(12)3-9-1-2-10(4-6(13)14)8(16)7(9)15/h1-2H,3-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid?
2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid has a molecular weight of 228.16 g/mol, XLogP of -1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 95916407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).