(Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine

C19H20N2O4 — CID 44602303

IUPAC(Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(CCC2=NCCn3cccc32)cc1
InChIInChI=1S/C15H16N2.C4H4O4/c1-2-5-13(6-3-1)8-9-14-15-7-4-11-17(15)12-10-16-14;5-3(6)1-2-4(7)8/h1-7,11H,8-10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySBKCQHWUUXCELP-BTJKTKAUSA-N
MW340.38 g/mol
LogP2.64
Rot. Bonds5

About (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine

(Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine (PubChem CID 44602303) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine
PubChem CID44602303
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(CCC2=NCCn3cccc32)cc1
InChIInChI=1S/C15H16N2.C4H4O4/c1-2-5-13(6-3-1)8-9-14-15-7-4-11-17(15)12-10-16-14;5-3(6)1-2-4(7)8/h1-7,11H,8-10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySBKCQHWUUXCELP-BTJKTKAUSA-N
XLogP2.64
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.64
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 (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine (CID 44602303) is (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine is O=C(O)/C=C\C(=O)O.c1ccc(CCC2=NCCn3cccc32)cc1.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine?
The InChIKey is SBKCQHWUUXCELP-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H16N2.C4H4O4/c1-2-5-13(6-3-1)8-9-14-15-7-4-11-17(15)12-10-16-14;5-3(6)1-2-4(7)8/h1-7,11H,8-10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine?
(Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine has a molecular weight of 340.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 44602303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).