2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H15ClN2O2 — CID 44585410

IUPAC2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1Nc1ccccc1Cl
InChIInChI=1S/C14H15ClN2O2/c15-11-7-3-4-8-12(11)16-17-13(18)9-5-1-2-6-10(9)14(17)19/h3-4,7-10,16H,1-2,5-6H2
InChIKeyGCXXLGNMQQUHTE-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.84
Rot. Bonds2

About 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 44585410) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID44585410
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1Nc1ccccc1Cl
InChIInChI=1S/C14H15ClN2O2/c15-11-7-3-4-8-12(11)16-17-13(18)9-5-1-2-6-10(9)14(17)19/h3-4,7-10,16H,1-2,5-6H2
InChIKeyGCXXLGNMQQUHTE-UHFFFAOYSA-N
XLogP2.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
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 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 44585410) is 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1Nc1ccccc1Cl.
What is the InChIKey of 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GCXXLGNMQQUHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-11-7-3-4-8-12(11)16-17-13(18)9-5-1-2-6-10(9)14(17)19/h3-4,7-10,16H,1-2,5-6H2.
What are the key properties of 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 278.74 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 44585410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).