5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H11ClN2O2 — CID 3339373

IUPAC5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1c1ccccn1
InChIInChI=1S/C13H11ClN2O2/c14-8-4-5-9-10(7-8)13(18)16(12(9)17)11-3-1-2-6-15-11/h1-4,6,9-10H,5,7H2
InChIKeyPCWQKIFCLOPKRB-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.10
Rot. Bonds1

About 5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3339373) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3339373
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1c1ccccn1
InChIInChI=1S/C13H11ClN2O2/c14-8-4-5-9-10(7-8)13(18)16(12(9)17)11-3-1-2-6-15-11/h1-4,6,9-10H,5,7H2
InChIKeyPCWQKIFCLOPKRB-UHFFFAOYSA-N
XLogP2.10
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.10
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-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3339373) is 5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=C(Cl)CC2C(=O)N1c1ccccn1.
What is the InChIKey of 5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PCWQKIFCLOPKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-8-4-5-9-10(7-8)13(18)16(12(9)17)11-3-1-2-6-15-11/h1-4,6,9-10H,5,7H2.
What are the key properties of 5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 262.70 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3339373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).