(3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H10Cl3NO2 — CID 53231773

IUPAC(3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl3NO2/c15-10-5-7(6-11(16)12(10)17)18-13(19)8-3-1-2-4-9(8)14(18)20/h1-2,5-6,8-9H,3-4H2/t8-,9+
InChIKeyUQGZLTPPVYCJEA-DTORHVGOSA-N
MW330.60 g/mol
LogP4.10
Rot. Bonds1

About (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 53231773) has the molecular formula C14H10Cl3NO2 and a molecular weight of 330.60 g/mol. Its IUPAC name is (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID53231773
Molecular FormulaC14H10Cl3NO2
Molecular Weight330.60 g/mol
Exact Mass328.98
IUPAC Name(3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl3NO2/c15-10-5-7(6-11(16)12(10)17)18-13(19)8-3-1-2-4-9(8)14(18)20/h1-2,5-6,8-9H,3-4H2/t8-,9+
InChIKeyUQGZLTPPVYCJEA-DTORHVGOSA-N
XLogP4.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-(3-bromo-4-chlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963004
2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4622011
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 671394
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68543423
2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098854
2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114114
(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 866454
2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2930704
2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14151443
(3aS,7aR)-2-(3-bromo-4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 114262209
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile
CID 104962986

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 53231773) is (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UQGZLTPPVYCJEA-DTORHVGOSA-N. The full InChI is InChI=1S/C14H10Cl3NO2/c15-10-5-7(6-11(16)12(10)17)18-13(19)8-3-1-2-4-9(8)14(18)20/h1-2,5-6,8-9H,3-4H2/t8-,9+.
What are the key properties of (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 330.60 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 53231773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).