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

C17H14Cl2N2O4 — CID 172885093

IUPAC(Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine
SMILESClc1ccc(C2=NCCn3cccc32)cc1Cl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H10Cl2N2.C4H4O4/c14-10-4-3-9(8-11(10)15)13-12-2-1-6-17(12)7-5-16-13;5-3(6)1-2-4(7)8/h1-4,6,8H,5,7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGCYCXZDJARCTFZ-BTJKTKAUSA-N
MW381.22 g/mol
LogP3.36
Rot. Bonds3

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

(Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine (PubChem CID 172885093) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine
PubChem CID172885093
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name(Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine
SMILESClc1ccc(C2=NCCn3cccc32)cc1Cl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H10Cl2N2.C4H4O4/c14-10-4-3-9(8-11(10)15)13-12-2-1-6-17(12)7-5-16-13;5-3(6)1-2-4(7)8/h1-4,6,8H,5,7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGCYCXZDJARCTFZ-BTJKTKAUSA-N
XLogP3.36
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.36
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-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine (CID 172885093) is (Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine is Clc1ccc(C2=NCCn3cccc32)cc1Cl.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine?
The InChIKey is GCYCXZDJARCTFZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H10Cl2N2.C4H4O4/c14-10-4-3-9(8-11(10)15)13-12-2-1-6-17(12)7-5-16-13;5-3(6)1-2-4(7)8/h1-4,6,8H,5,7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine?
(Z)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine has a molecular weight of 381.22 g/mol, XLogP of 3.36, 3 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-(3,4-dichlorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 172885093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).