methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate

C11H14N2O4 — CID 79013893

IUPACmethyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C11H14N2O4/c1-8(11(16)17-3)4-5-13-7-6-12(2)9(14)10(13)15/h4,6-7H,5H2,1-3H3
InChIKeySLAOPHMXPGEYJC-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.33
Rot. Bonds3

About methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate

methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate (PubChem CID 79013893) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate
PubChem CID79013893
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1ccn(C)c(=O)c1=O
InChIInChI=1S/C11H14N2O4/c1-8(11(16)17-3)4-5-13-7-6-12(2)9(14)10(13)15/h4,6-7H,5H2,1-3H3
InChIKeySLAOPHMXPGEYJC-UHFFFAOYSA-N
XLogP-0.33
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate (CID 79013893) is methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate is COC(=O)C(C)=CCn1ccn(C)c(=O)c1=O.
What is the InChIKey of methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate?
The InChIKey is SLAOPHMXPGEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8(11(16)17-3)4-5-13-7-6-12(2)9(14)10(13)15/h4,6-7H,5H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate?
methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate has a molecular weight of 238.24 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate is sourced from PubChem (CID 79013893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).