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

C14H10N2O5 — CID 11219886

IUPAC(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H10N2O5/c17-13-11-9-5-6-10(21-9)12(11)14(18)15(13)7-1-3-8(4-2-7)16(19)20/h1-6,9-12H/t9-,10+,11-,12+
InChIKeyVYHCUDLEIGISHF-BKUVIOGVSA-N
MW286.24 g/mol
LogP1.04
Rot. Bonds2

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

(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11219886) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11219886
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H10N2O5/c17-13-11-9-5-6-10(21-9)12(11)14(18)15(13)7-1-3-8(4-2-7)16(19)20/h1-6,9-12H/t9-,10+,11-,12+
InChIKeyVYHCUDLEIGISHF-BKUVIOGVSA-N
XLogP1.04
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.04
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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Related Compounds

(3aR,4S,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068090
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 749867
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 1489201
4-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 741431
4-(4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2829574
(3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7177048
(3aS,4R,7R,7aR)-2-(4-phenylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 100797157
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7404995

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 11219886) is (3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is VYHCUDLEIGISHF-BKUVIOGVSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-13-11-9-5-6-10(21-9)12(11)14(18)15(13)7-1-3-8(4-2-7)16(19)20/h1-6,9-12H/t9-,10+,11-,12+.
What are the key properties of (3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 286.24 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11219886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).