(E)-but-2-enedioic acid;1H-pyrazin-2-one

C8H8N2O5 — CID 68826274

IUPAC(E)-but-2-enedioic acid;1H-pyrazin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=c1cncc[nH]1
InChIInChI=1S/C4H4N2O.C4H4O4/c7-4-3-5-1-2-6-4;5-3(6)1-2-4(7)8/h1-3H,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNCYVXOPVVCGZKE-WLHGVMLRSA-N
MW212.16 g/mol
LogP-0.52
Rot. Bonds2

About (E)-but-2-enedioic acid;1H-pyrazin-2-one

(E)-but-2-enedioic acid;1H-pyrazin-2-one (PubChem CID 68826274) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1H-pyrazin-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1H-pyrazin-2-one
PubChem CID68826274
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name(E)-but-2-enedioic acid;1H-pyrazin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=c1cncc[nH]1
InChIInChI=1S/C4H4N2O.C4H4O4/c7-4-3-5-1-2-6-4;5-3(6)1-2-4(7)8/h1-3H,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNCYVXOPVVCGZKE-WLHGVMLRSA-N
XLogP-0.52
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1H-pyrazin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;1H-pyrazin-2-one (CID 68826274) is (E)-but-2-enedioic acid;1H-pyrazin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1H-pyrazin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;1H-pyrazin-2-one is O=C(O)/C=C/C(=O)O.O=c1cncc[nH]1.
What is the InChIKey of (E)-but-2-enedioic acid;1H-pyrazin-2-one?
The InChIKey is NCYVXOPVVCGZKE-WLHGVMLRSA-N. The full InChI is InChI=1S/C4H4N2O.C4H4O4/c7-4-3-5-1-2-6-4;5-3(6)1-2-4(7)8/h1-3H,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1H-pyrazin-2-one?
(E)-but-2-enedioic acid;1H-pyrazin-2-one has a molecular weight of 212.16 g/mol, XLogP of -0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1H-pyrazin-2-one is sourced from PubChem (CID 68826274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).