2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione

C19H20N2O6 — CID 168539794

IUPAC2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)C(=O)O1
InChIInChI=1S/C19H20N2O6/c1-18(2,3)21-14(22)11-7-6-10(8-12(11)15(21)23)20-9-13-16(24)26-19(4,5)27-17(13)25/h6-9,20H,1-5H3
InChIKeyXPUPZYLQZQLAHN-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.21
Rot. Bonds2

About 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione

2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione (PubChem CID 168539794) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione
PubChem CID168539794
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)C(=O)O1
InChIInChI=1S/C19H20N2O6/c1-18(2,3)21-14(22)11-7-6-10(8-12(11)15(21)23)20-9-13-16(24)26-19(4,5)27-17(13)25/h6-9,20H,1-5H3
InChIKeyXPUPZYLQZQLAHN-UHFFFAOYSA-N
XLogP2.21
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione (CID 168539794) is 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione is CC1(C)OC(=O)C(=CNc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)C(=O)O1.
What is the InChIKey of 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione?
The InChIKey is XPUPZYLQZQLAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-18(2,3)21-14(22)11-7-6-10(8-12(11)15(21)23)20-9-13-16(24)26-19(4,5)27-17(13)25/h6-9,20H,1-5H3.
What are the key properties of 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione?
2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione has a molecular weight of 372.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione is sourced from PubChem (CID 168539794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).