1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one

C15H12BrNO — CID 2867097

IUPAC1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(c2cccc(Br)c2)N1
InChIInChI=1S/C15H12BrNO/c16-12-6-3-5-11(8-12)15-13-7-2-1-4-10(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)
InChIKeyNEUPXOFWHCYEKU-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.21
Rot. Bonds1

About 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one

1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 2867097) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID2867097
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(c2cccc(Br)c2)N1
InChIInChI=1S/C15H12BrNO/c16-12-6-3-5-11(8-12)15-13-7-2-1-4-10(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)
InChIKeyNEUPXOFWHCYEKU-UHFFFAOYSA-N
XLogP3.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one (CID 2867097) is 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one is O=C1Cc2ccccc2C(c2cccc(Br)c2)N1.
What is the InChIKey of 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is NEUPXOFWHCYEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c16-12-6-3-5-11(8-12)15-13-7-2-1-4-10(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18).
What are the key properties of 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 302.17 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 2867097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).