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

C16H14N2O6 — CID 18555498

IUPAC(3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C)(O3)[C@H]2C1=O
InChIInChI=1S/C16H14N2O6/c1-16-6-5-10(24-16)12-13(16)15(20)17(14(12)19)9-4-3-8(18(21)22)7-11(9)23-2/h3-7,10,12-13H,1-2H3/t10-,12-,13-,16-/m1/s1
InChIKeyZIJPMAAJMQFPFS-XNIJJKJLSA-N
MW330.30 g/mol
LogP1.44
Rot. Bonds3

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

(3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 18555498) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID18555498
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name(3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C)(O3)[C@H]2C1=O
InChIInChI=1S/C16H14N2O6/c1-16-6-5-10(24-16)12-13(16)15(20)17(14(12)19)9-4-3-8(18(21)22)7-11(9)23-2/h3-7,10,12-13H,1-2H3/t10-,12-,13-,16-/m1/s1
InChIKeyZIJPMAAJMQFPFS-XNIJJKJLSA-N
XLogP1.44
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.44
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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Related Compounds

(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 23310343
(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070428
(3aS,4R,7S,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763690
(1S,2S,6S,7S)-4-(2-methoxy-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069170
(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070450
4-(2-methoxy-4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2860885
(15R,19S)-17-(2-methoxy-4-nitrophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126374340
(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897681
(1S,3aS,6aR)-5-(2-methoxy-4-nitrophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98216392
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(2-methyl-5-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811421
2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2856238
(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11860421

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 18555498) is (3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C)(O3)[C@H]2C1=O.
What is the InChIKey of (3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZIJPMAAJMQFPFS-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-16-6-5-10(24-16)12-13(16)15(20)17(14(12)19)9-4-3-8(18(21)22)7-11(9)23-2/h3-7,10,12-13H,1-2H3/t10-,12-,13-,16-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 330.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 18555498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).