2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C15H12N2O6 — CID 3639571

IUPAC2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C15H12N2O6/c1-22-9-3-2-7(17(20)21)6-8(9)16-14(18)12-10-4-5-11(23-10)13(12)15(16)19/h2-6,10-13H,1H3
InChIKeyLPJNBUUGOGAAKR-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.05
Rot. Bonds3

About 2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 3639571) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID3639571
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C15H12N2O6/c1-22-9-3-2-7(17(20)21)6-8(9)16-14(18)12-10-4-5-11(23-10)13(12)15(16)19/h2-6,10-13H,1H3
InChIKeyLPJNBUUGOGAAKR-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 3639571) is 2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is COc1ccc([N+](=O)[O-])cc1N1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 2-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is LPJNBUUGOGAAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-22-9-3-2-7(17(20)21)6-8(9)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-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(2-methoxy-5-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-(2-methoxy-5-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 3639571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).