2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H16N2O6 — CID 2871405

IUPAC2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-16-6-7-17(2,25-16)13-12(16)14(20)18(15(13)21)10-5-4-9(24-3)8-11(10)19(22)23/h4-8,12-13H,1-3H3
InChIKeyJVUUTOUYNCREOP-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.83
Rot. Bonds3

About 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 2871405) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID2871405
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-16-6-7-17(2,25-16)13-12(16)14(20)18(15(13)21)10-5-4-9(24-3)8-11(10)19(22)23/h4-8,12-13H,1-3H3
InChIKeyJVUUTOUYNCREOP-UHFFFAOYSA-N
XLogP1.83
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 2871405) is 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is COc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JVUUTOUYNCREOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-16-6-7-17(2,25-16)13-12(16)14(20)18(15(13)21)10-5-4-9(24-3)8-11(10)19(22)23/h4-8,12-13H,1-3H3.
What are the key properties of 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 344.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2871405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).