2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione

C15H18BrNO2 — CID 65014935

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
SMILESCC(C)(C)C(CBr)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18BrNO2/c1-15(2,3)10(8-16)9-17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7,10H,8-9H2,1-3H3
InChIKeyYTGOFBQSRHVLMS-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.34
Rot. Bonds3

About 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione

2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione (PubChem CID 65014935) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
PubChem CID65014935
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
SMILESCC(C)(C)C(CBr)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18BrNO2/c1-15(2,3)10(8-16)9-17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7,10H,8-9H2,1-3H3
InChIKeyYTGOFBQSRHVLMS-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 59667880
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 65014642
2-(3-bromo-2-methoxypropyl)isoindole-1,3-dione
CID 121378395
1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione
CID 65014400
4-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]indole-2,3-dione
CID 65014892
4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one
CID 65014349
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione
CID 83206433
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole
CID 65015648

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione (CID 65014935) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione is CC(C)(C)C(CBr)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
The InChIKey is YTGOFBQSRHVLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-15(2,3)10(8-16)9-17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione has a molecular weight of 324.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 65014935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).