2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C22H16N2O6 — CID 135030374

IUPAC2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1CC#CC#CCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C22H16N2O6/c25-19-15-11-5-6-12(29-11)16(15)20(26)23(19)9-3-1-2-4-10-24-21(27)17-13-7-8-14(30-13)18(17)22(24)28/h5-8,11-18H,9-10H2
InChIKeyHHONZPQUIRWOFN-UHFFFAOYSA-N
MW404.38 g/mol
LogP-1.13
Rot. Bonds2

About 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 135030374) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID135030374
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1CC#CC#CCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C22H16N2O6/c25-19-15-11-5-6-12(29-11)16(15)20(26)23(19)9-3-1-2-4-10-24-21(27)17-13-7-8-14(30-13)18(17)22(24)28/h5-8,11-18H,9-10H2
InChIKeyHHONZPQUIRWOFN-UHFFFAOYSA-N
XLogP-1.13
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 135030374) is 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3C=CC(O3)C2C(=O)N1CC#CC#CCN1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is HHONZPQUIRWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-19-15-11-5-6-12(29-11)16(15)20(26)23(19)9-3-1-2-4-10-24-21(27)17-13-7-8-14(30-13)18(17)22(24)28/h5-8,11-18H,9-10H2.
What are the key properties of 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 404.38 g/mol, XLogP of -1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexa-2,4-diynyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 135030374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).