2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H14ClNO2 — CID 3105239

IUPAC2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C15H14ClNO2/c16-13-8-4-1-5-10(13)9-17-14(18)11-6-2-3-7-12(11)15(17)19/h1-5,8,11-12H,6-7,9H2
InChIKeyJLIKAWWFMHTVGM-UHFFFAOYSA-N
MW275.73 g/mol
LogP2.79
Rot. Bonds2

About 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3105239) has the molecular formula C15H14ClNO2 and a molecular weight of 275.73 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3105239
Molecular FormulaC15H14ClNO2
Molecular Weight275.73 g/mol
Exact Mass275.07
IUPAC Name2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C15H14ClNO2/c16-13-8-4-1-5-10(13)9-17-14(18)11-6-2-3-7-12(11)15(17)19/h1-5,8,11-12H,6-7,9H2
InChIKeyJLIKAWWFMHTVGM-UHFFFAOYSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3105239) is 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JLIKAWWFMHTVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c16-13-8-4-1-5-10(13)9-17-14(18)11-6-2-3-7-12(11)15(17)19/h1-5,8,11-12H,6-7,9H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 275.73 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3105239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).