2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide

C16H15ClN2O3 — CID 7733866

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O3/c17-10-4-3-5-11(8-10)18-14(20)9-19-15(21)12-6-1-2-7-13(12)16(19)22/h1-5,8,12-13H,6-7,9H2,(H,18,20)/t12-,13-/m0/s1
InChIKeyJPKKBTLEPBWZOU-STQMWFEESA-N
MW318.76 g/mol
LogP2.23
Rot. Bonds3

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 7733866) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
PubChem CID7733866
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O3/c17-10-4-3-5-11(8-10)18-14(20)9-19-15(21)12-6-1-2-7-13(12)16(19)22/h1-5,8,12-13H,6-7,9H2,(H,18,20)/t12-,13-/m0/s1
InChIKeyJPKKBTLEPBWZOU-STQMWFEESA-N
XLogP2.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-ethylphenyl)acetamide
CID 7935145
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
N-(3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23310387
methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
CID 51531165
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8543298
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 7774560
N-(3-chlorophenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98260581
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 46411627

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide (CID 7733866) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is JPKKBTLEPBWZOU-STQMWFEESA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-10-4-3-5-11(8-10)18-14(20)9-19-15(21)12-6-1-2-7-13(12)16(19)22/h1-5,8,12-13H,6-7,9H2,(H,18,20)/t12-,13-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 318.76 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 7733866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).