4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid

C14H14N2O5 — CID 62929781

IUPAC4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid
SMILESCn1ccn(CCOc2ccc(C(=O)O)cc2)c(=O)c1=O
InChIInChI=1S/C14H14N2O5/c1-15-6-7-16(13(18)12(15)17)8-9-21-11-4-2-10(3-5-11)14(19)20/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyIIEOMZFFDSZKBA-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.32
Rot. Bonds5

About 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid

4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid (PubChem CID 62929781) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid
PubChem CID62929781
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid
SMILESCn1ccn(CCOc2ccc(C(=O)O)cc2)c(=O)c1=O
InChIInChI=1S/C14H14N2O5/c1-15-6-7-16(13(18)12(15)17)8-9-21-11-4-2-10(3-5-11)14(19)20/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyIIEOMZFFDSZKBA-UHFFFAOYSA-N
XLogP0.32
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-ethoxyphenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62928915
4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid
CID 82513648
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[2-(4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 22685674
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 81096927
1-[2-(4-acetylphenoxy)ethyl]pyridin-2-one
CID 78986348
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid (CID 62929781) is 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid is Cn1ccn(CCOc2ccc(C(=O)O)cc2)c(=O)c1=O.
What is the InChIKey of 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid?
The InChIKey is IIEOMZFFDSZKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-15-6-7-16(13(18)12(15)17)8-9-21-11-4-2-10(3-5-11)14(19)20/h2-7H,8-9H2,1H3,(H,19,20).
What are the key properties of 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid?
4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 62929781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).