1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone

C16H14BrNO — CID 62908654

IUPAC1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2Cc3ccccc3C2)c(Br)c1
InChIInChI=1S/C16H14BrNO/c1-11(19)12-6-7-16(15(17)8-12)18-9-13-4-2-3-5-14(13)10-18/h2-8H,9-10H2,1H3
InChIKeyBLSRYEZRMFIPDG-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.17
Rot. Bonds2

About 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone

1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone (PubChem CID 62908654) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone
PubChem CID62908654
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2Cc3ccccc3C2)c(Br)c1
InChIInChI=1S/C16H14BrNO/c1-11(19)12-6-7-16(15(17)8-12)18-9-13-4-2-3-5-14(13)10-18/h2-8H,9-10H2,1H3
InChIKeyBLSRYEZRMFIPDG-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone (CID 62908654) is 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone is CC(=O)c1ccc(N2Cc3ccccc3C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone?
The InChIKey is BLSRYEZRMFIPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-11(19)12-6-7-16(15(17)8-12)18-9-13-4-2-3-5-14(13)10-18/h2-8H,9-10H2,1H3.
What are the key properties of 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone?
1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone has a molecular weight of 316.20 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone is sourced from PubChem (CID 62908654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).