2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid

C12H15NO8 — CID 69406714

IUPAC2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C1C2CCCCC2(O)C(=O)N1O
InChIInChI=1S/C8H11NO4.C4H4O4/c10-6-5-3-1-2-4-8(5,12)7(11)9(6)13;5-3(6)1-2-4(7)8/h5,12-13H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCJKHECFPULYDGZ-BTJKTKAUSA-N
MW301.25 g/mol
LogP-0.62
Rot. Bonds2

About 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid

2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid (PubChem CID 69406714) has the molecular formula C12H15NO8 and a molecular weight of 301.25 g/mol. Its IUPAC name is 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid
PubChem CID69406714
Molecular FormulaC12H15NO8
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C1C2CCCCC2(O)C(=O)N1O
InChIInChI=1S/C8H11NO4.C4H4O4/c10-6-5-3-1-2-4-8(5,12)7(11)9(6)13;5-3(6)1-2-4(7)8/h5,12-13H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCJKHECFPULYDGZ-BTJKTKAUSA-N
XLogP-0.62
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid?
The IUPAC name of 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid (CID 69406714) is 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid?
The canonical SMILES for 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.O=C1C2CCCCC2(O)C(=O)N1O.
What is the InChIKey of 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid?
The InChIKey is CJKHECFPULYDGZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H11NO4.C4H4O4/c10-6-5-3-1-2-4-8(5,12)7(11)9(6)13;5-3(6)1-2-4(7)8/h5,12-13H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid?
2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid has a molecular weight of 301.25 g/mol, XLogP of -0.62, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7a-dihydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione;(Z)-but-2-enedioic acid is sourced from PubChem (CID 69406714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).