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

C16H15BrN2O3 — CID 1223353

IUPACN-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide
SMILESCC1=CC[C@H]2C(=O)N(NC(=O)c3ccccc3Br)C(=O)[C@@H]2C1
InChIInChI=1S/C16H15BrN2O3/c1-9-6-7-10-12(8-9)16(22)19(15(10)21)18-14(20)11-4-2-3-5-13(11)17/h2-6,10,12H,7-8H2,1H3,(H,18,20)/t10-,12-/m1/s1
InChIKeyOJVLCZXGPMWFBC-ZYHUDNBSSA-N
MW363.21 g/mol
LogP2.44
Rot. Bonds2

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

N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide (PubChem CID 1223353) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide
PubChem CID1223353
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC NameN-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide
SMILESCC1=CC[C@H]2C(=O)N(NC(=O)c3ccccc3Br)C(=O)[C@@H]2C1
InChIInChI=1S/C16H15BrN2O3/c1-9-6-7-10-12(8-9)16(22)19(15(10)21)18-14(20)11-4-2-3-5-13(11)17/h2-6,10,12H,7-8H2,1H3,(H,18,20)/t10-,12-/m1/s1
InChIKeyOJVLCZXGPMWFBC-ZYHUDNBSSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 52.44
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

N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichlorobenzamide
CID 9004337
N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide
CID 98290260
(3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 897352
2-bromo-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]benzamide
CID 8879406
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chlorophenyl)benzamide
CID 1345359
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 98168426
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoate
CID 7405644
(3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98336403
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-bromobenzamide
CID 1365745
4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
CID 7388425
2-bromo-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110364
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 86579706

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide?
The IUPAC name of N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide (CID 1223353) is N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide.
What is the SMILES notation for N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide?
The canonical SMILES for N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide is CC1=CC[C@H]2C(=O)N(NC(=O)c3ccccc3Br)C(=O)[C@@H]2C1.
What is the InChIKey of N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide?
The InChIKey is OJVLCZXGPMWFBC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-9-6-7-10-12(8-9)16(22)19(15(10)21)18-14(20)11-4-2-3-5-13(11)17/h2-6,10,12H,7-8H2,1H3,(H,18,20)/t10-,12-/m1/s1.
What are the key properties of N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide?
N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide has a molecular weight of 363.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-bromobenzamide is sourced from PubChem (CID 1223353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).