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

C15H12N2O6 — CID 2871800

IUPAC2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O6/c1-22-7-2-3-8(9(6-7)17(20)21)16-14(18)12-10-4-5-11(23-10)13(12)15(16)19/h2-6,10-13H,1H3
InChIKeyYALSXDFXEYVAAF-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.05
Rot. Bonds3

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

2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 2871800) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID2871800
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O6/c1-22-7-2-3-8(9(6-7)17(20)21)16-14(18)12-10-4-5-11(23-10)13(12)15(16)19/h2-6,10-13H,1H3
InChIKeyYALSXDFXEYVAAF-UHFFFAOYSA-N
XLogP1.05
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.05
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'}

Analyze 2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 2871024
2-(4-Ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2888782
2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2871669
2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 256584
2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 2871405
2-(2-Methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 3639571
2-(4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 2855212
4-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 2858207
2-(2-Methoxy-4-nitrophenyl)-3A,4,7,7A-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 2861117
2-(4-Propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6615648
2-(3,4-Dimethoxyphenyl)-3a,4,7,7a-tetrahydro-1h-4,7-epoxyisoindole-1,3(2h)-dione
CID 162787793
2-(2-methoxy-4-nitrophenyl)-4-methyl-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 2860263

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 2871800) is 2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is COc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YALSXDFXEYVAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-22-7-2-3-8(9(6-7)17(20)21)16-14(18)12-10-4-5-11(23-10)13(12)15(16)19/h2-6,10-13H,1H3.
What are the key properties of 2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 316.27 g/mol, XLogP of 1.05, 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)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2871800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).