1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone

C16H14BrNO — CID 55049854

IUPAC1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(CN1Cc2ccccc2C1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrNO/c17-15-7-3-6-12(8-15)16(19)11-18-9-13-4-1-2-5-14(13)10-18/h1-8H,9-11H2
InChIKeyVHWASYHDIPEZBJ-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.65
Rot. Bonds3

About 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone

1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 55049854) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
PubChem CID55049854
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(CN1Cc2ccccc2C1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrNO/c17-15-7-3-6-12(8-15)16(19)11-18-9-13-4-1-2-5-14(13)10-18/h1-8H,9-11H2
InChIKeyVHWASYHDIPEZBJ-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone (CID 55049854) is 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone is O=C(CN1Cc2ccccc2C1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is VHWASYHDIPEZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c17-15-7-3-6-12(8-15)16(19)11-18-9-13-4-1-2-5-14(13)10-18/h1-8H,9-11H2.
What are the key properties of 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone?
1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 316.20 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 55049854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).