5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H14ClNO3 — CID 2870979

IUPAC5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIInChI=1S/C15H14ClNO3/c1-20-11-5-3-10(4-6-11)17-14(18)12-7-2-9(16)8-13(12)15(17)19/h2-6,12-13H,7-8H2,1H3
InChIKeyJSCDQNGJAQOHAI-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.72
Rot. Bonds2

About 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2870979) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2870979
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIInChI=1S/C15H14ClNO3/c1-20-11-5-3-10(4-6-11)17-14(18)12-7-2-9(16)8-13(12)15(17)19/h2-6,12-13H,7-8H2,1H3
InChIKeyJSCDQNGJAQOHAI-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.72
H-Bond Donors ≤ 50
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 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2870979) is 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1.
What is the InChIKey of 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JSCDQNGJAQOHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-20-11-5-3-10(4-6-11)17-14(18)12-7-2-9(16)8-13(12)15(17)19/h2-6,12-13H,7-8H2,1H3.
What are the key properties of 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 291.73 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2870979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).