5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H15NO3 — CID 13220904

IUPAC5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)C1=CCC2C(=O)N(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C16H15NO3/c1-10(18)11-7-8-13-14(9-11)16(20)17(15(13)19)12-5-3-2-4-6-12/h2-7,13-14H,8-9H2,1H3
InChIKeyMJUSECIWOQOMPD-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.10
Rot. Bonds2

About 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 13220904) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID13220904
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)C1=CCC2C(=O)N(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C16H15NO3/c1-10(18)11-7-8-13-14(9-11)16(20)17(15(13)19)12-5-3-2-4-6-12/h2-7,13-14H,8-9H2,1H3
InChIKeyMJUSECIWOQOMPD-UHFFFAOYSA-N
XLogP2.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
CID 12814576
4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 873987
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059
(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
5-(3-aminophenyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 75162882
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 98168426
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
CID 6543388
2-phenyl-3a,4,11,11a-tetrahydronaphtho[2,3-f]isoindole-1,3-dione
CID 10980346

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 13220904) is 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(=O)C1=CCC2C(=O)N(c3ccccc3)C(=O)C2C1.
What is the InChIKey of 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MJUSECIWOQOMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10(18)11-7-8-13-14(9-11)16(20)17(15(13)19)12-5-3-2-4-6-12/h2-7,13-14H,8-9H2,1H3.
What are the key properties of 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 13220904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).