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

C15H14N2O4 — CID 78918629

IUPAC3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCn1ccn(Cc2ccc(C=CC(=O)O)cc2)c(=O)c1=O
InChIInChI=1S/C15H14N2O4/c1-16-8-9-17(15(21)14(16)20)10-12-4-2-11(3-5-12)6-7-13(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKeyFGFGIXDMNGTLIU-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.69
Rot. Bonds4

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

3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 78918629) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID78918629
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCn1ccn(Cc2ccc(C=CC(=O)O)cc2)c(=O)c1=O
InChIInChI=1S/C15H14N2O4/c1-16-8-9-17(15(21)14(16)20)10-12-4-2-11(3-5-12)6-7-13(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKeyFGFGIXDMNGTLIU-UHFFFAOYSA-N
XLogP0.69
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]acetic acid
CID 105345403
1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62886037
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833
4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzohydrazide
CID 63582046
(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375487
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76952602
3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980915
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
(E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 105062028
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
(E)-3-[4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 62964340
3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990289

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 78918629) is 3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid is Cn1ccn(Cc2ccc(C=CC(=O)O)cc2)c(=O)c1=O.
What is the InChIKey of 3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is FGFGIXDMNGTLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-16-8-9-17(15(21)14(16)20)10-12-4-2-11(3-5-12)6-7-13(18)19/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78918629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).