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

C16H14N2O6 — CID 2860263

IUPAC2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3C=CC(C)(O3)C2C1=O
InChIInChI=1S/C16H14N2O6/c1-16-6-5-10(24-16)12-13(16)15(20)17(14(12)19)9-4-3-8(18(21)22)7-11(9)23-2/h3-7,10,12-13H,1-2H3
InChIKeyZIJPMAAJMQFPFS-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.44
Rot. Bonds3

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

2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 2860263) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID2860263
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3C=CC(C)(O3)C2C1=O
InChIInChI=1S/C16H14N2O6/c1-16-6-5-10(24-16)12-13(16)15(20)17(14(12)19)9-4-3-8(18(21)22)7-11(9)23-2/h3-7,10,12-13H,1-2H3
InChIKeyZIJPMAAJMQFPFS-UHFFFAOYSA-N
XLogP1.44
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.44
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-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 2860263) is 2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is COc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3C=CC(C)(O3)C2C1=O.
What is the InChIKey of 2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZIJPMAAJMQFPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-16-6-5-10(24-16)12-13(16)15(20)17(14(12)19)9-4-3-8(18(21)22)7-11(9)23-2/h3-7,10,12-13H,1-2H3.
What are the key properties of 2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 330.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2860263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).