(E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole

C14H14N2O4 — CID 90654227

IUPAC(E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(c1)CN1CCN=C21
InChIInChI=1S/C10H10N2.C4H4O4/c1-2-4-9-8(3-1)7-12-6-5-11-10(9)12;5-3(6)1-2-4(7)8/h1-4H,5-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRJHKHGJIWAVPSX-WLHGVMLRSA-N
MW274.28 g/mol
LogP0.97
Rot. Bonds2

About (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole

(E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole (PubChem CID 90654227) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole
PubChem CID90654227
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(c1)CN1CCN=C21
InChIInChI=1S/C10H10N2.C4H4O4/c1-2-4-9-8(3-1)7-12-6-5-11-10(9)12;5-3(6)1-2-4(7)8/h1-4H,5-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRJHKHGJIWAVPSX-WLHGVMLRSA-N
XLogP0.97
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.97
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 (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole?
The IUPAC name of (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole (CID 90654227) is (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole.
What is the SMILES notation for (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole?
The canonical SMILES for (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole is O=C(O)/C=C/C(=O)O.c1ccc2c(c1)CN1CCN=C21.
What is the InChIKey of (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole?
The InChIKey is RJHKHGJIWAVPSX-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H10N2.C4H4O4/c1-2-4-9-8(3-1)7-12-6-5-11-10(9)12;5-3(6)1-2-4(7)8/h1-4H,5-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole?
(E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole has a molecular weight of 274.28 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole is sourced from PubChem (CID 90654227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).