(3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H16Cl2N2O2 — CID 28624007

IUPAC(3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CNc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2O2/c16-9-5-6-13(12(17)7-9)18-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h5-7,10-11,18H,1-4,8H2/t10-,11+
InChIKeyGBPBZBLLLSCOHI-PHIMTYICSA-N
MW327.21 g/mol
LogP3.54
Rot. Bonds3

About (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 28624007) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID28624007
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name(3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CNc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2O2/c16-9-5-6-13(12(17)7-9)18-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h5-7,10-11,18H,1-4,8H2/t10-,11+
InChIKeyGBPBZBLLLSCOHI-PHIMTYICSA-N
XLogP3.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[(4-chloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 28624001
(3aS,7aR)-2-[(2,5-dimethylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247789
(2,4-dichlorophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792376
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
2,4-dichloro-N-(cyclobutylmethyl)aniline
CID 65458024
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940037
(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7034706
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-chloro-2-fluorophenyl)-2-methylbenzenesulfonamide
CID 98296221
N-cyclopentyl-2-(2,4-dichloroanilino)acetamide
CID 28572342
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
2,4-dichloro-N-(morpholin-4-ylmethyl)aniline
CID 4525296

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 28624007) is (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1CNc1ccc(Cl)cc1Cl.
What is the InChIKey of (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GBPBZBLLLSCOHI-PHIMTYICSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c16-9-5-6-13(12(17)7-9)18-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h5-7,10-11,18H,1-4,8H2/t10-,11+.
What are the key properties of (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 327.21 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(2,4-dichloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 28624007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).