(E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid

C11H14N2O4 — CID 79940944

IUPAC(E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C11H14N2O4/c14-9-7-12(5-2-4-10(15)16)11(17)8-3-1-6-13(8)9/h2,4,8H,1,3,5-7H2,(H,15,16)/b4-2+
InChIKeyUHIYCRUJTLAXBK-DUXPYHPUSA-N
MW238.24 g/mol
LogP-0.54
Rot. Bonds3

About (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid

(E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid (PubChem CID 79940944) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
PubChem CID79940944
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C11H14N2O4/c14-9-7-12(5-2-4-10(15)16)11(17)8-3-1-6-13(8)9/h2,4,8H,1,3,5-7H2,(H,15,16)/b4-2+
InChIKeyUHIYCRUJTLAXBK-DUXPYHPUSA-N
XLogP-0.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid (CID 79940944) is (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid is O=C(O)/C=C/CN1CC(=O)N2CCCC2C1=O.
What is the InChIKey of (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
The InChIKey is UHIYCRUJTLAXBK-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-9-7-12(5-2-4-10(15)16)11(17)8-3-1-6-13(8)9/h2,4,8H,1,3,5-7H2,(H,15,16)/b4-2+.
What are the key properties of (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid?
(E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid is sourced from PubChem (CID 79940944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).