(3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C16H16N2O7 — CID 23394973

IUPAC(3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H16N2O7/c1-23-11-6-8(18(21)22)12(24-2)5-7(11)17-15(19)13-9-3-4-10(25-9)14(13)16(17)20/h5-6,9-10,13-14H,3-4H2,1-2H3/t9-,10+,13-,14+
InChIKeyLNHMXYQKKRUGDC-IOQCUFBNSA-N
MW348.31 g/mol
LogP1.28
Rot. Bonds4

About (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 23394973) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID23394973
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name(3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H16N2O7/c1-23-11-6-8(18(21)22)12(24-2)5-7(11)17-15(19)13-9-3-4-10(25-9)14(13)16(17)20/h5-6,9-10,13-14H,3-4H2,1-2H3/t9-,10+,13-,14+
InChIKeyLNHMXYQKKRUGDC-IOQCUFBNSA-N
XLogP1.28
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539569
(3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 23395064
(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27863876
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735213
(1R,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11871265
2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 139771823
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 23394973) is (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is COc1cc([N+](=O)[O-])c(OC)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is LNHMXYQKKRUGDC-IOQCUFBNSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-23-11-6-8(18(21)22)12(24-2)5-7(11)17-15(19)13-9-3-4-10(25-9)14(13)16(17)20/h5-6,9-10,13-14H,3-4H2,1-2H3/t9-,10+,13-,14+.
What are the key properties of (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 348.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 23394973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).