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

C14H15ClN2O2 — CID 16795252

IUPAC2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNc1ccc(N2C(=O)C3CCCCC3C2=O)c(Cl)c1
InChIInChI=1S/C14H15ClN2O2/c15-11-7-8(16)5-6-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2
InChIKeyCLQZERAISIDQOF-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.60
Rot. Bonds1

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

2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 16795252) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID16795252
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNc1ccc(N2C(=O)C3CCCCC3C2=O)c(Cl)c1
InChIInChI=1S/C14H15ClN2O2/c15-11-7-8(16)5-6-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2
InChIKeyCLQZERAISIDQOF-UHFFFAOYSA-N
XLogP2.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 16795252) is 2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Nc1ccc(N2C(=O)C3CCCCC3C2=O)c(Cl)c1.
What is the InChIKey of 2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CLQZERAISIDQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-11-7-8(16)5-6-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2.
What are the key properties of 2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 278.74 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 16795252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).