2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one

C15H13BrN2O — CID 83084687

IUPAC2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one
SMILESNc1cc(Br)ccc1N1CCc2ccccc2C1=O
InChIInChI=1S/C15H13BrN2O/c16-11-5-6-14(13(17)9-11)18-8-7-10-3-1-2-4-12(10)15(18)19/h1-6,9H,7-8,17H2
InChIKeyJWNZWAFWCBXTCP-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.23
Rot. Bonds1

About 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one

2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 83084687) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID83084687
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one
SMILESNc1cc(Br)ccc1N1CCc2ccccc2C1=O
InChIInChI=1S/C15H13BrN2O/c16-11-5-6-14(13(17)9-11)18-8-7-10-3-1-2-4-12(10)15(18)19/h1-6,9H,7-8,17H2
InChIKeyJWNZWAFWCBXTCP-UHFFFAOYSA-N
XLogP3.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one
CID 104757868
2-(2-chloro-4-iodophenyl)-3,4-dihydroisoquinolin-1-one
CID 107606922
2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one
CID 162411667
2-isoquinolin-4-yl-3,4-dihydroisoquinolin-1-one
CID 172784232
2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 83084191
2-(1-oxo-2,3-dihydroinden-5-yl)-3,4-dihydroisoquinolin-1-one
CID 126575246
2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 83091171
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 83083752
2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 104549148
6-amino-1-(2-amino-4-bromophenyl)-3,4-dihydroquinolin-2-one
CID 115125297
2-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 172768132

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one (CID 83084687) is 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one is Nc1cc(Br)ccc1N1CCc2ccccc2C1=O.
What is the InChIKey of 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is JWNZWAFWCBXTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-11-5-6-14(13(17)9-11)18-8-7-10-3-1-2-4-12(10)15(18)19/h1-6,9H,7-8,17H2.
What are the key properties of 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one?
2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 317.19 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromophenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 83084687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).