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

C17H14N2O3 — CID 100811350

IUPAC4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
SMILESC[C@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12
InChIInChI=1S/C17H14N2O3/c1-16-7-8-17(2,22-16)13-12(16)14(20)19(15(13)21)11-5-3-10(9-18)4-6-11/h3-8,12-13H,1-2H3/t12-,13+,16-,17-/m1/s1
InChIKeyFPUULHKIPZJLDQ-DLTLXFJOSA-N
MW294.31 g/mol
LogP1.78
Rot. Bonds1

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

4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile (PubChem CID 100811350) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
PubChem CID100811350
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
SMILESC[C@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12
InChIInChI=1S/C17H14N2O3/c1-16-7-8-17(2,22-16)13-12(16)14(20)19(15(13)21)11-5-3-10(9-18)4-6-11/h3-8,12-13H,1-2H3/t12-,13+,16-,17-/m1/s1
InChIKeyFPUULHKIPZJLDQ-DLTLXFJOSA-N
XLogP1.78
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.78
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'}

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Related Compounds

4-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98197954
4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98068465
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
(3aS,4R,7R,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 100811320
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721659
4-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 741431
(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99804025

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
The IUPAC name of 4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile (CID 100811350) is 4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile is C[C@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
The InChIKey is FPUULHKIPZJLDQ-DLTLXFJOSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-16-7-8-17(2,22-16)13-12(16)14(20)19(15(13)21)11-5-3-10(9-18)4-6-11/h3-8,12-13H,1-2H3/t12-,13+,16-,17-/m1/s1.
What are the key properties of 4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile has a molecular weight of 294.31 g/mol, XLogP of 1.78, 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,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile is sourced from PubChem (CID 100811350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).