(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C16H14N2O6 — CID 876642

IUPAC(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C16H14N2O6/c1-15-5-6-16(8-19,24-15)12-11(15)13(20)17(14(12)21)9-3-2-4-10(7-9)18(22)23/h2-7,11-12,19H,8H2,1H3/t11-,12+,15-,16-/m0/s1
InChIKeyLISZCJNACBYSRK-VZAMPYOESA-N
MW330.30 g/mol
LogP0.79
Rot. Bonds3

About (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 876642) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID876642
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
InChIInChI=1S/C16H14N2O6/c1-15-5-6-16(8-19,24-15)12-11(15)13(20)17(14(12)21)9-3-2-4-10(7-9)18(22)23/h2-7,11-12,19H,8H2,1H3/t11-,12+,15-,16-/m0/s1
InChIKeyLISZCJNACBYSRK-VZAMPYOESA-N
XLogP0.79
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
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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Related Compounds

(3aR,4S,7S,7aS)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50903328
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98068596
4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 3741851
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 126338169
(3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104151
ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate
CID 100811378
[[(3aS,4R,7S,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813074
[[(3aR,4S,7R,7aS)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 124717767
[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813071
(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 11906365
(3aS,4R,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070919
(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 155793779

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 876642) is (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12.
What is the InChIKey of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is LISZCJNACBYSRK-VZAMPYOESA-N. The full InChI is InChI=1S/C16H14N2O6/c1-15-5-6-16(8-19,24-15)12-11(15)13(20)17(14(12)21)9-3-2-4-10(7-9)18(22)23/h2-7,11-12,19H,8H2,1H3/t11-,12+,15-,16-/m0/s1.
What are the key properties of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 330.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 876642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).