2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C15H18BrNO2 — CID 174701722

IUPAC2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCC(C)(CBr)CN1Cc2ccccc2C1C(=O)C=O
InChIInChI=1S/C15H18BrNO2/c1-15(2,9-16)10-17-7-11-5-3-4-6-12(11)14(17)13(19)8-18/h3-6,8,14H,7,9-10H2,1-2H3
InChIKeyOJUVWGLAHALTNT-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174701722) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174701722
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCC(C)(CBr)CN1Cc2ccccc2C1C(=O)C=O
InChIInChI=1S/C15H18BrNO2/c1-15(2,9-16)10-17-7-11-5-3-4-6-12(11)14(17)13(19)8-18/h3-6,8,14H,7,9-10H2,1-2H3
InChIKeyOJUVWGLAHALTNT-UHFFFAOYSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-formyl-2,3-dihydro-1H-isoindole-2-carboxylate
CID 87792880
2-[2-(4,4-Difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174704878
2-Oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174718140
2-[2-[3-(4-Fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174738752
2-[2-[[2-(4-Fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174773049
2-[2-[[4-(2-Fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174797643
2-[2-[3,3-Difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174901293
2-Oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174915889
1-(2-Methyl-1,3-dihydroisoindol-1-yl)ethanone
CID 20591959
2-Methyl-1-(2-propan-2-yl-1,3-dihydroisoindol-1-yl)propan-1-one
CID 20737875
1-(2-Tert-butyl-1,3-dihydroisoindol-1-yl)-2,2-dimethylpropan-1-one
CID 22969979
2-Methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 53968131

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174701722) is 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is CC(C)(CBr)CN1Cc2ccccc2C1C(=O)C=O.
What is the InChIKey of 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is OJUVWGLAHALTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-15(2,9-16)10-17-7-11-5-3-4-6-12(11)14(17)13(19)8-18/h3-6,8,14H,7,9-10H2,1-2H3.
What are the key properties of 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 324.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174701722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).