4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H16N2O4 — CID 89099413

IUPAC4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)cc1N=O
InChIInChI=1S/C17H16N2O4/c1-9-4-5-10(8-11(9)18-22)19-14(20)12-13(15(19)21)17(3)7-6-16(12,2)23-17/h4-8,12-13H,1-3H3
InChIKeyWYIVKVAZAKQLPG-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.62
Rot. Bonds2

About 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 89099413) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID89099413
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)cc1N=O
InChIInChI=1S/C17H16N2O4/c1-9-4-5-10(8-11(9)18-22)19-14(20)12-13(15(19)21)17(3)7-6-16(12,2)23-17/h4-8,12-13H,1-3H3
InChIKeyWYIVKVAZAKQLPG-UHFFFAOYSA-N
XLogP2.62
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 89099413) is 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)cc1N=O.
What is the InChIKey of 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is WYIVKVAZAKQLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-9-4-5-10(8-11(9)18-22)19-14(20)12-13(15(19)21)17(3)7-6-16(12,2)23-17/h4-8,12-13H,1-3H3.
What are the key properties of 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 312.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-(4-methyl-3-nitrosophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 89099413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).