3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

C16H14Cl2N2O3 — CID 2972996

IUPAC3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCC1C=CCC2C(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C(=O)C12
InChIInChI=1S/C16H14Cl2N2O3/c1-8-3-2-4-10-13(8)16(23)20(15(10)22)19-14(21)9-5-6-11(17)12(18)7-9/h2-3,5-8,10,13H,4H2,1H3,(H,19,21)
InChIKeyMDEGNVHESXQNCJ-UHFFFAOYSA-N
MW353.21 g/mol
LogP2.84
Rot. Bonds2

About 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (PubChem CID 2972996) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
PubChem CID2972996
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCC1C=CCC2C(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C(=O)C12
InChIInChI=1S/C16H14Cl2N2O3/c1-8-3-2-4-10-13(8)16(23)20(15(10)22)19-14(21)9-5-6-11(17)12(18)7-9/h2-3,5-8,10,13H,4H2,1H3,(H,19,21)
InChIKeyMDEGNVHESXQNCJ-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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-[(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
N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide
CID 9004337
N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 98107086
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide
CID 92543088
5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 898781
[4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19645593
4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)benzamide
CID 11947051
4-chloro-N-[(2S,6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 11393741
4-chloro-N-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 21174208
3-chloro-N-[(6R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 129016583
2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3812241
(3aR,4S,7aS)-2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892758

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The IUPAC name of 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (CID 2972996) is 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The canonical SMILES for 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is CC1C=CCC2C(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C(=O)C12.
What is the InChIKey of 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The InChIKey is MDEGNVHESXQNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-8-3-2-4-10-13(8)16(23)20(15(10)22)19-14(21)9-5-6-11(17)12(18)7-9/h2-3,5-8,10,13H,4H2,1H3,(H,19,21).
What are the key properties of 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide has a molecular weight of 353.21 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 3,4-dichloro-N-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 2972996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).