but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine

C12H14N2O4 — CID 2827842

IUPACbut-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine
SMILESCC1=NCCn2cccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C8H10N2.C4H4O4/c1-7-8-3-2-5-10(8)6-4-9-7;5-3(6)1-2-4(7)8/h2-3,5H,4,6H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAOPQMBSIALQVSV-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.02
Rot. Bonds2

About but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine

but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine (PubChem CID 2827842) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine
PubChem CID2827842
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namebut-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine
SMILESCC1=NCCn2cccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C8H10N2.C4H4O4/c1-7-8-3-2-5-10(8)6-4-9-7;5-3(6)1-2-4(7)8/h2-3,5H,4,6H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAOPQMBSIALQVSV-UHFFFAOYSA-N
XLogP1.02
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
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 but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine?
The IUPAC name of but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine (CID 2827842) is but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine is CC1=NCCn2cccc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine?
The InChIKey is AOPQMBSIALQVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2.C4H4O4/c1-7-8-3-2-5-10(8)6-4-9-7;5-3(6)1-2-4(7)8/h2-3,5H,4,6H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine?
but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine has a molecular weight of 250.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 2827842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).