N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide

C15H15ClN2O3 — CID 2253575

IUPACN-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide
SMILESO=C(NN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1Cl
InChIInChI=1S/C15H15ClN2O3/c16-12-8-4-3-7-11(12)13(19)17-18-14(20)9-5-1-2-6-10(9)15(18)21/h3-4,7-10H,1-2,5-6H2,(H,17,19)/t9-,10+
InChIKeyVDMDENWJWFIHTD-AOOOYVTPSA-N
MW306.75 g/mol
LogP2.16
Rot. Bonds2

About N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide

N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide (PubChem CID 2253575) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide
PubChem CID2253575
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC NameN-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide
SMILESO=C(NN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1Cl
InChIInChI=1S/C15H15ClN2O3/c16-12-8-4-3-7-11(12)13(19)17-18-14(20)9-5-1-2-6-10(9)15(18)21/h3-4,7-10H,1-2,5-6H2,(H,17,19)/t9-,10+
InChIKeyVDMDENWJWFIHTD-AOOOYVTPSA-N
XLogP2.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.16
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

2-chloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11935636
2-chloro-N-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124714552
2-chloro-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7089014
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chlorobenzamide
CID 27904607
2-(2-chloroanilino)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 44585410
2-chloro-N-cyclopentylbenzamide
CID 669043
2-chloro-N-(2,2-dimethyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)benzamide
CID 50906880
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide
CID 92527064
2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98324351
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 86579706
2-chloro-N-[(5E)-5-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6207366

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide (CID 2253575) is N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide is O=C(NN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1Cl.
What is the InChIKey of N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide?
The InChIKey is VDMDENWJWFIHTD-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-12-8-4-3-7-11(12)13(19)17-18-14(20)9-5-1-2-6-10(9)15(18)21/h3-4,7-10H,1-2,5-6H2,(H,17,19)/t9-,10+.
What are the key properties of N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide?
N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide has a molecular weight of 306.75 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 2253575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).