(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H18N2O4 — CID 845827

IUPAC(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]2C1
InChIInChI=1S/C17H18N2O4/c1-9-4-5-12(8-15(9)19(22)23)18-16(20)13-6-10(2)11(3)7-14(13)17(18)21/h4-5,8,13-14H,6-7H2,1-3H3/t13-,14+
InChIKeyRAEABGVBEUBZBQ-OKILXGFUSA-N
MW314.34 g/mol
LogP3.14
Rot. Bonds2

About (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 845827) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID845827
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]2C1
InChIInChI=1S/C17H18N2O4/c1-9-4-5-12(8-15(9)19(22)23)18-16(20)13-6-10(2)11(3)7-14(13)17(18)21/h4-5,8,13-14H,6-7H2,1-3H3/t13-,14+
InChIKeyRAEABGVBEUBZBQ-OKILXGFUSA-N
XLogP3.14
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 802566
(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544978
(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
(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 749867
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
1-(4-methyl-3-nitrophenyl)pyrrole
CID 883573
4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione
CID 68546783
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
(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
(3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 727818
(3aS,7aS)-2-(4-chlorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 964694

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 845827) is (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C)C[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RAEABGVBEUBZBQ-OKILXGFUSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-9-4-5-12(8-15(9)19(22)23)18-16(20)13-6-10(2)11(3)7-14(13)17(18)21/h4-5,8,13-14H,6-7H2,1-3H3/t13-,14+.
What are the key properties of (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 314.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 845827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).