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

C16H14N2O7 — CID 2858207

IUPAC7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O7/c1-24-8-2-3-9(10(6-8)18(22)23)17-14(20)12-11-4-5-16(7-19,25-11)13(12)15(17)21/h2-6,11-13,19H,7H2,1H3
InChIKeyPMUABOSFLCFYPJ-UHFFFAOYSA-N
MW346.30 g/mol
LogP0.41
Rot. Bonds4

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

7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 2858207) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID2858207
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O7/c1-24-8-2-3-9(10(6-8)18(22)23)17-14(20)12-11-4-5-16(7-19,25-11)13(12)15(17)21/h2-6,11-13,19H,7H2,1H3
InChIKeyPMUABOSFLCFYPJ-UHFFFAOYSA-N
XLogP0.41
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 2858207) is 7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is COc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PMUABOSFLCFYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-24-8-2-3-9(10(6-8)18(22)23)17-14(20)12-11-4-5-16(7-19,25-11)13(12)15(17)21/h2-6,11-13,19H,7H2,1H3.
What are the key properties of 7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 346.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2-(4-methoxy-2-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2858207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).