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

C17H17ClN2O3 — CID 7926616

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-10-6-7-14(13(18)8-10)19-15(21)9-20-16(22)11-4-2-3-5-12(11)17(20)23/h2-3,6-8,11-12H,4-5,9H2,1H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyNCPCYLPTGTWNSK-RYUDHWBXSA-N
MW332.79 g/mol
LogP2.54
Rot. Bonds3

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

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 7926616) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID7926616
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-10-6-7-14(13(18)8-10)19-15(21)9-20-16(22)11-4-2-3-5-12(11)17(20)23/h2-3,6-8,11-12H,4-5,9H2,1H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyNCPCYLPTGTWNSK-RYUDHWBXSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.54
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-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 7774560
N-(4-amino-2-chlorophenyl)-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetamide
CID 64837547
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 7952417
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
CID 7987430
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794450
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
CID 4787114

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide (CID 7926616) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(Cl)c1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is NCPCYLPTGTWNSK-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-10-6-7-14(13(18)8-10)19-15(21)9-20-16(22)11-4-2-3-5-12(11)17(20)23/h2-3,6-8,11-12H,4-5,9H2,1H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 332.79 g/mol, XLogP of 2.54, 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-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 7926616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).