2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone

C16H14BrNO — CID 90283922

IUPAC2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C16H14BrNO/c17-15-7-5-12(6-8-15)9-16(19)18-10-13-3-1-2-4-14(13)11-18/h1-8H,9-11H2
InChIKeyKHCNRGNUZCSZTK-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.53
Rot. Bonds2

About 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone

2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 90283922) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
PubChem CID90283922
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C16H14BrNO/c17-15-7-5-12(6-8-15)9-16(19)18-10-13-3-1-2-4-14(13)11-18/h1-8H,9-11H2
InChIKeyKHCNRGNUZCSZTK-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-Benzyl-2-(4-bromo-phenyl)-acetamide
CID 670038
ST043827
CID 670093
2-(4-Bromophenyl)-1-(pyrrolidin-1-yl)ethanone
CID 669928
4-Bromo-N-methylphthalimide
CID 790105
1-(4-Bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
CID 2885882
(3R,3aR,7R,7aS)-2-benzyl-3-(2-bromophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060126
(3R,3aR,7aS)-2-benzyl-3-(2-bromophenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060137
(3R,3aR,7aS)-2-benzyl-3-(3-bromophenyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16060138
(3R,3aS,7R,7aS)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746374
(4-Bromophenyl)(pyrrolidin-1-yl)methanone
CID 819718
5-bromo-2,3-dihydro-1H-isoindol-1-one
CID 22607119
2-(2-Bromobenzyl)isoindoline-1,3-dione
CID 334063

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone (CID 90283922) is 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone is O=C(Cc1ccc(Br)cc1)N1Cc2ccccc2C1.
What is the InChIKey of 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is KHCNRGNUZCSZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c17-15-7-5-12(6-8-15)9-16(19)18-10-13-3-1-2-4-14(13)11-18/h1-8H,9-11H2.
What are the key properties of 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 316.20 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 90283922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).