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

C15H14N2O4 — CID 7404995

IUPAC(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12
InChIInChI=1S/C15H14N2O4/c1-9-3-2-4-12-13(9)15(19)16(14(12)18)10-5-7-11(8-6-10)17(20)21/h2-3,5-9,12-13H,4H2,1H3/t9-,12-,13+/m1/s1
InChIKeyPBLZWGAYCWXFBV-WQAKAFBOSA-N
MW286.29 g/mol
LogP2.30
Rot. Bonds2

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

(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7404995) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7404995
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12
InChIInChI=1S/C15H14N2O4/c1-9-3-2-4-12-13(9)15(19)16(14(12)18)10-5-7-11(8-6-10)17(20)21/h2-3,5-9,12-13H,4H2,1H3/t9-,12-,13+/m1/s1
InChIKeyPBLZWGAYCWXFBV-WQAKAFBOSA-N
XLogP2.30
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.30
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,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544978
[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate
CID 2924832
(1S,2S,6R,7R)-4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900771
4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile
CID 1376705
2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14151443
(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11903136
4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 25249705
(3aR,4R,7aR)-4-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51603595
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6552598
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7404995) is (3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PBLZWGAYCWXFBV-WQAKAFBOSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9-3-2-4-12-13(9)15(19)16(14(12)18)10-5-7-11(8-6-10)17(20)21/h2-3,5-9,12-13H,4H2,1H3/t9-,12-,13+/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 286.29 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7404995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).