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

C17H16Cl2N2O4 — CID 155937854

IUPAC(E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
SMILESClc1ccc(C2NCCn3cccc32)cc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H12Cl2N2.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/h1-4,6,8,13,16H,5,7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDFYLRBKVPARXJZ-WLHGVMLRSA-N
MW383.23 g/mol
LogP3.20
Rot. Bonds3

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

(E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine (PubChem CID 155937854) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
PubChem CID155937854
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name(E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
SMILESClc1ccc(C2NCCn3cccc32)cc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H12Cl2N2.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/h1-4,6,8,13,16H,5,7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDFYLRBKVPARXJZ-WLHGVMLRSA-N
XLogP3.20
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.20
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;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine (CID 155937854) is (E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine is Clc1ccc(C2NCCn3cccc32)cc1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
The InChIKey is DFYLRBKVPARXJZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H12Cl2N2.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/h1-4,6,8,13,16H,5,7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine?
(E)-but-2-enedioic acid;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine has a molecular weight of 383.23 g/mol, XLogP of 3.20, 3 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;1-(3,4-dichlorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 155937854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).