4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile

C16H12N2O3 — CID 98068465

IUPAC4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
SMILESC[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12
InChIInChI=1S/C16H12N2O3/c1-16-7-6-11(21-16)12-13(16)15(20)18(14(12)19)10-4-2-9(8-17)3-5-10/h2-7,11-13H,1H3/t11-,12-,13-,16-/m1/s1
InChIKeyNPSXBASVMDRWRN-BRXULGCHSA-N
MW280.28 g/mol
LogP1.39
Rot. Bonds1

About 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile

4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile (PubChem CID 98068465) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
PubChem CID98068465
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
SMILESC[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12
InChIInChI=1S/C16H12N2O3/c1-16-7-6-11(21-16)12-13(16)15(20)18(14(12)19)10-4-2-9(8-17)3-5-10/h2-7,11-13H,1H3/t11-,12-,13-,16-/m1/s1
InChIKeyNPSXBASVMDRWRN-BRXULGCHSA-N
XLogP1.39
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98197954
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4S,7R,7aS)-2-(4-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2189413
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198283
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 100811350
(3aR,4R,7S,7aR)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 40559012
(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763492
4-[(3aR,4R,7S,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 124763380
4-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 867788
4-[(3aS,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58746084
(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126301285

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile?
The IUPAC name of 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile (CID 98068465) is 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile is C[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile?
The InChIKey is NPSXBASVMDRWRN-BRXULGCHSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-16-7-6-11(21-16)12-13(16)15(20)18(14(12)19)10-4-2-9(8-17)3-5-10/h2-7,11-13H,1H3/t11-,12-,13-,16-/m1/s1.
What are the key properties of 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile?
4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile has a molecular weight of 280.28 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile is sourced from PubChem (CID 98068465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).