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

C14H14N2O4 — CID 105345403

IUPAC2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid
SMILESCn1ccn(Cc2ccc(CC(=O)O)cc2)c(=O)c1=O
InChIInChI=1S/C14H14N2O4/c1-15-6-7-16(14(20)13(15)19)9-11-4-2-10(3-5-11)8-12(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyAYCYULVSDZERAX-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.22
Rot. Bonds4

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

2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid (PubChem CID 105345403) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid
PubChem CID105345403
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid
SMILESCn1ccn(Cc2ccc(CC(=O)O)cc2)c(=O)c1=O
InChIInChI=1S/C14H14N2O4/c1-15-6-7-16(14(20)13(15)19)9-11-4-2-10(3-5-11)8-12(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyAYCYULVSDZERAX-UHFFFAOYSA-N
XLogP0.22
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

alpha-(Acetylmethylamino)-benzeneacetic acid
CID 3861124
Benzeneacetic acid, 4-(1-oxo-2-(2-oxo-1(2H)-pyridinyl)-2-propenyl)-
CID 3007387
2-[4-[4-[(2,4-Dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]phenyl]phenyl]acetic acid
CID 127038373
3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-
CID 171384270
4,4,4-Trifluoro-3-methyl-2-(4-{[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]methyl}phenyl)-butanoic acid
CID 58136499
(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]phenyl]butanoic acid
CID 58136681
(2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]phenyl]butanoic acid
CID 58136722
(3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid
CID 88171560
2-(2,4-Difluorophenyl)pyridine-1,2-dicarboxylic acid
CID 134249740
Methyl 2-[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetate
CID 177191263
Methyl 2-[3-fluoro-4-[(3-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]acetate
CID 177191291
Methyl 2-[4-[(3-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]acetate
CID 177191359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid (CID 105345403) is 2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid is Cn1ccn(Cc2ccc(CC(=O)O)cc2)c(=O)c1=O.
What is the InChIKey of 2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is AYCYULVSDZERAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-15-6-7-16(14(20)13(15)19)9-11-4-2-10(3-5-11)8-12(17)18/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid?
2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 105345403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).