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

C15H12N2O5 — CID 749867

IUPAC(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3O2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c1-7-2-3-8(6-9(7)17(20)21)16-14(18)12-10-4-5-11(22-10)13(12)15(16)19/h2-6,10-13H,1H3/t10-,11+,12-,13+
InChIKeyBVLNLBMVGURYKE-MPZDIEGVSA-N
MW300.27 g/mol
LogP1.35
Rot. Bonds2

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

(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 749867) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID749867
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3O2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c1-7-2-3-8(6-9(7)17(20)21)16-14(18)12-10-4-5-11(22-10)13(12)15(16)19/h2-6,10-13H,1H3/t10-,11+,12-,13+
InChIKeyBVLNLBMVGURYKE-MPZDIEGVSA-N
XLogP1.35
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.35
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

(1R,2R,6S,7S,8S,10S)-4-(4-methyl-3-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50903796
(1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124763481
(3aR,4S,7S,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897681
(3aR,4S,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068090
(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 11219886
(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544978
(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 845827
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100811738
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
(7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
CID 159660048
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
(3aR,4S,7S,7aR)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98049228

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 749867) is (3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3O2)cc1[N+](=O)[O-].
What is the InChIKey of (3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BVLNLBMVGURYKE-MPZDIEGVSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-7-2-3-8(6-9(7)17(20)21)16-14(18)12-10-4-5-11(22-10)13(12)15(16)19/h2-6,10-13H,1H3/t10-,11+,12-,13+.
What are the key properties of (3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 300.27 g/mol, XLogP of 1.35, 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-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 749867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).