1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one

C14H18BrNO — CID 18401789

IUPAC1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC1c2ccc(Br)cc2CN1C(=O)C(C)(C)C
InChIInChI=1S/C14H18BrNO/c1-9-12-6-5-11(15)7-10(12)8-16(9)13(17)14(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyKWHZYHLFMXRMKD-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.90
Rot. Bonds

About 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one

1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 18401789) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one
PubChem CID18401789
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC1c2ccc(Br)cc2CN1C(=O)C(C)(C)C
InChIInChI=1S/C14H18BrNO/c1-9-12-6-5-11(15)7-10(12)8-16(9)13(17)14(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyKWHZYHLFMXRMKD-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 62679370
N-Boc-5-bromoisoindoline
CID 16102683
(2S,3S)-2-amino-1-(5-bromoisoindolin-2-yl)-3-methylpentan-1-one
CID 44560551
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
5-bromo-2-cyclopropyl-2,3-dihydro-1H-isoindol-1-one
CID 23158197
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
tert-butyl 4-bromo-2,3-dihydro-1H-isoindole-2-carboxylate
CID 49853504
6-Bromo-2-cyclopropylisoindolin-1-one
CID 52988041
6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
CID 14975972
5-(4-Bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one
CID 44585323
1-((3aR,6S,7aS)-6-(4-bromophenyl)-1-methyltetrahydro-1H-pyrrolo[3,2-c]pyridin-5(6H,7H,7aH)-yl)pent-4-en-1-one
CID 51360898
5-Bromo-2-ethylisoindoline-1,3-dione
CID 2274430

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one (CID 18401789) is 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one is CC1c2ccc(Br)cc2CN1C(=O)C(C)(C)C.
What is the InChIKey of 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is KWHZYHLFMXRMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-9-12-6-5-11(15)7-10(12)8-16(9)13(17)14(2,3)4/h5-7,9H,8H2,1-4H3.
What are the key properties of 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one?
1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 296.21 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-methyl-1,3-dihydroisoindol-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 18401789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).