3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride

C15H13Cl2NO3 — CID 174978213

IUPAC3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride
SMILESO=C(Cl)c1ccccc1Cl.O=C1NC(=O)C2CCC=CC12
InChIInChI=1S/C8H9NO2.C7H4Cl2O/c10-7-5-3-1-2-4-6(5)8(11)9-7;8-6-4-2-1-3-5(6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10,11);1-4H
InChIKeyUCANDBNBXYOQLF-UHFFFAOYSA-N
MW326.18 g/mol
LogP2.94
Rot. Bonds1

About 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride

3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride (PubChem CID 174978213) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride.

Molecular Properties

Compound Name3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride
PubChem CID174978213
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride
SMILESO=C(Cl)c1ccccc1Cl.O=C1NC(=O)C2CCC=CC12
InChIInChI=1S/C8H9NO2.C7H4Cl2O/c10-7-5-3-1-2-4-6(5)8(11)9-7;8-6-4-2-1-3-5(6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10,11);1-4H
InChIKeyUCANDBNBXYOQLF-UHFFFAOYSA-N
XLogP2.94
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride?
The IUPAC name of 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride (CID 174978213) is 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride.
What is the SMILES notation for 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride?
The canonical SMILES for 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride is O=C(Cl)c1ccccc1Cl.O=C1NC(=O)C2CCC=CC12.
What is the InChIKey of 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride?
The InChIKey is UCANDBNBXYOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C7H4Cl2O/c10-7-5-3-1-2-4-6(5)8(11)9-7;8-6-4-2-1-3-5(6)7(9)10/h1,3,5-6H,2,4H2,(H,9,10,11);1-4H.
What are the key properties of 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride?
3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride has a molecular weight of 326.18 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,7a-tetrahydroisoindole-1,3-dione;2-chlorobenzoyl chloride is sourced from PubChem (CID 174978213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).