1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one

C14H16BrNO — CID 118876119

IUPAC1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one
SMILESCc1c2ccc(Br)cc2cn1C(=O)C(C)(C)C
InChIInChI=1S/C14H16BrNO/c1-9-12-6-5-11(15)7-10(12)8-16(9)13(17)14(2,3)4/h5-8H,1-4H3
InChIKeyHZZJIFALENIVGZ-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.40
Rot. Bonds

About 1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one

1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 118876119) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one
PubChem CID118876119
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one
SMILESCc1c2ccc(Br)cc2cn1C(=O)C(C)(C)C
InChIInChI=1S/C14H16BrNO/c1-9-12-6-5-11(15)7-10(12)8-16(9)13(17)14(2,3)4/h5-8H,1-4H3
InChIKeyHZZJIFALENIVGZ-UHFFFAOYSA-N
XLogP4.40
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one (CID 118876119) is 1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-bromo-1-methylisoindol-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-methylisoindol-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is HZZJIFALENIVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-9-12-6-5-11(15)7-10(12)8-16(9)13(17)14(2,3)4/h5-8H,1-4H3.
What are the key properties of 1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one?
1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 294.19 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-methylisoindol-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 118876119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).