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

C16H14N2O5 — CID 50897681

IUPAC(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](C)(O4)[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-8-3-4-9(7-10(8)18(21)22)17-14(19)12-11-5-6-16(2,23-11)13(12)15(17)20/h3-7,11-13H,1-2H3/t11-,12-,13+,16-/m0/s1
InChIKeyHAOQAKSTJMZPAN-JFILPPLUSA-N
MW314.30 g/mol
LogP1.74
Rot. Bonds2

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

(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 50897681) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID50897681
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](C)(O4)[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-8-3-4-9(7-10(8)18(21)22)17-14(19)12-11-5-6-16(2,23-11)13(12)15(17)20/h3-7,11-13H,1-2H3/t11-,12-,13+,16-/m0/s1
InChIKeyHAOQAKSTJMZPAN-JFILPPLUSA-N
XLogP1.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 50897681) is (3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](C)(O4)[C@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is HAOQAKSTJMZPAN-JFILPPLUSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-8-3-4-9(7-10(8)18(21)22)17-14(19)12-11-5-6-16(2,23-11)13(12)15(17)20/h3-7,11-13H,1-2H3/t11-,12-,13+,16-/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 314.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 50897681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).