N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide

C16H14Cl2N2O3 — CID 9004337

IUPACN-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide
SMILESCC1=CC[C@H]2C(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C1
InChIInChI=1S/C16H14Cl2N2O3/c1-8-2-4-10-11(6-8)16(23)20(15(10)22)19-14(21)9-3-5-12(17)13(18)7-9/h2-3,5,7,10-11H,4,6H2,1H3,(H,19,21)/t10-,11+/m1/s1
InChIKeySXRNUJBHIHZMNG-MNOVXSKESA-N
MW353.21 g/mol
LogP2.98
Rot. Bonds2

About N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide

N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide (PubChem CID 9004337) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide
PubChem CID9004337
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC NameN-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide
SMILESCC1=CC[C@H]2C(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C1
InChIInChI=1S/C16H14Cl2N2O3/c1-8-2-4-10-11(6-8)16(23)20(15(10)22)19-14(21)9-3-5-12(17)13(18)7-9/h2-3,5,7,10-11H,4,6H2,1H3,(H,19,21)/t10-,11+/m1/s1
InChIKeySXRNUJBHIHZMNG-MNOVXSKESA-N
XLogP2.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 2972996
N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide
CID 1223353
3,4-dichloro-N-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 7035340
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chlorophenyl)benzamide
CID 1345359
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoate
CID 7405644
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
CID 1346172
1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylic acid
CID 46779173
[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19645909
3-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide
CID 807494
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
CID 1217357
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 98168426
3,4-dichloro-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736500

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide?
The IUPAC name of N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide (CID 9004337) is N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide is CC1=CC[C@H]2C(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C1.
What is the InChIKey of N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide?
The InChIKey is SXRNUJBHIHZMNG-MNOVXSKESA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-8-2-4-10-11(6-8)16(23)20(15(10)22)19-14(21)9-3-5-12(17)13(18)7-9/h2-3,5,7,10-11H,4,6H2,1H3,(H,19,21)/t10-,11+/m1/s1.
What are the key properties of N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide?
N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide has a molecular weight of 353.21 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 9004337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).