2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide

C17H17ClN2O3 — CID 2870975

IUPAC2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIInChI=1S/C17H17ClN2O3/c1-10-2-5-12(6-3-10)19-15(21)9-20-16(22)13-7-4-11(18)8-14(13)17(20)23/h2-6,13-14H,7-9H2,1H3,(H,19,21)
InChIKeyIJRKDXQKUHHBIS-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.45
Rot. Bonds3

About 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide

2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide (PubChem CID 2870975) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide
PubChem CID2870975
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIInChI=1S/C17H17ClN2O3/c1-10-2-5-12(6-3-10)19-15(21)9-20-16(22)13-7-4-11(18)8-14(13)17(20)23/h2-6,13-14H,7-9H2,1H3,(H,19,21)
InChIKeyIJRKDXQKUHHBIS-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide (CID 2870975) is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)C3CC=C(Cl)CC3C2=O)cc1.
What is the InChIKey of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is IJRKDXQKUHHBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-10-2-5-12(6-3-10)19-15(21)9-20-16(22)13-7-4-11(18)8-14(13)17(20)23/h2-6,13-14H,7-9H2,1H3,(H,19,21).
What are the key properties of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide?
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 332.79 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2870975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).