(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H16N2O6 — CID 98070450

IUPAC(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C)C=C[C@@]2(C)O1
InChIInChI=1S/C17H16N2O6/c1-16-6-7-17(2,25-16)13-12(16)14(20)18(15(13)21)10-8-9(19(22)23)4-5-11(10)24-3/h4-8,12-13H,1-3H3/t12-,13-,16-,17-/m1/s1
InChIKeyNFVKJDYLTZDKAU-BQGCOEIASA-N
MW344.32 g/mol
LogP1.83
Rot. Bonds3

About (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98070450) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98070450
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C)C=C[C@@]2(C)O1
InChIInChI=1S/C17H16N2O6/c1-16-6-7-17(2,25-16)13-12(16)14(20)18(15(13)21)10-8-9(19(22)23)4-5-11(10)24-3/h4-8,12-13H,1-3H3/t12-,13-,16-,17-/m1/s1
InChIKeyNFVKJDYLTZDKAU-BQGCOEIASA-N
XLogP1.83
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.83
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'}

Analyze (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,7S,7aR)-2-(2-chloro-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98593152
(1S,2S,6S,7S)-4-(2-methoxy-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98070346
(3aS,4R,7R,7aR)-2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99733058
(3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 18555498
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98068596
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
(15S,19S)-1-acetyl-17-(2-methoxy-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1037453
(15R,19S)-1-acetyl-17-(2-methoxy-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1037451
(3aS,4S,7R,7aR)-4,7-dimethyl-2-(2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7127334
(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98067980
(3aR,8aS,8bR)-2-(2-methoxy-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 26917042
(3aR,8aR,8bS)-2-(2-methoxy-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 98511289

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 98070450) is (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C)C=C[C@@]2(C)O1.
What is the InChIKey of (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is NFVKJDYLTZDKAU-BQGCOEIASA-N. The full InChI is InChI=1S/C17H16N2O6/c1-16-6-7-17(2,25-16)13-12(16)14(20)18(15(13)21)10-8-9(19(22)23)4-5-11(10)24-3/h4-8,12-13H,1-3H3/t12-,13-,16-,17-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 344.32 g/mol, XLogP of 1.83, 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-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98070450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).