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

C14H12ClNO3 — CID 2900372

IUPAC2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(Cl)cc1O
InChIInChI=1S/C14H12ClNO3/c15-8-5-6-11(12(17)7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2
InChIKeyVOIQGFKCZWLILA-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.50
Rot. Bonds1

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

2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2900372) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2900372
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(Cl)cc1O
InChIInChI=1S/C14H12ClNO3/c15-8-5-6-11(12(17)7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2
InChIKeyVOIQGFKCZWLILA-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2900372) is 2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ccc(Cl)cc1O.
What is the InChIKey of 2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VOIQGFKCZWLILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-8-5-6-11(12(17)7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2.
What are the key properties of 2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 277.71 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2900372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).