(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H16N2O4 — CID 6544978

IUPAC(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-9-6-7-11(8-13(9)18(21)22)17-15(19)12-5-3-4-10(2)14(12)16(17)20/h3-4,6-8,10,12,14H,5H2,1-2H3/t10-,12+,14+/m1/s1
InChIKeyPFVMRCJKUNJOLH-OSMZGAPFSA-N
MW300.31 g/mol
LogP2.60
Rot. Bonds2

About (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6544978) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6544978
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-9-6-7-11(8-13(9)18(21)22)17-15(19)12-5-3-4-10(2)14(12)16(17)20/h3-4,6-8,10,12,14H,5H2,1-2H3/t10-,12+,14+/m1/s1
InChIKeyPFVMRCJKUNJOLH-OSMZGAPFSA-N
XLogP2.60
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.60
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

(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7404995
(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 845827
(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
(3aS,4R,7aR)-2-[4-(3,4-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11902548
(3aS,4S,7aR)-2-[4-(3,4-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11902547
(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 802566
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4149644
2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14151443
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6544978) is (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PFVMRCJKUNJOLH-OSMZGAPFSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-6-7-11(8-13(9)18(21)22)17-15(19)12-5-3-4-10(2)14(12)16(17)20/h3-4,6-8,10,12,14H,5H2,1-2H3/t10-,12+,14+/m1/s1.
What are the key properties of (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 300.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6544978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).