(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone

C17H12BrNO — CID 107984477

IUPAC(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
SMILESCc1cccc(C(=O)c2cccc3cnccc23)c1Br
InChIInChI=1S/C17H12BrNO/c1-11-4-2-7-15(16(11)18)17(20)14-6-3-5-12-10-19-9-8-13(12)14/h2-10H,1H3
InChIKeyWZQDSPHUMBSENG-UHFFFAOYSA-N
MW326.19 g/mol
LogP4.54
Rot. Bonds2

About (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone

(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone (PubChem CID 107984477) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
PubChem CID107984477
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
SMILESCc1cccc(C(=O)c2cccc3cnccc23)c1Br
InChIInChI=1S/C17H12BrNO/c1-11-4-2-7-15(16(11)18)17(20)14-6-3-5-12-10-19-9-8-13(12)14/h2-10H,1H3
InChIKeyWZQDSPHUMBSENG-UHFFFAOYSA-N
XLogP4.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone
CID 114970959
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947
(2-fluoro-5-methylphenyl)-isoquinolin-5-ylmethanone
CID 114970988
isoquinolin-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 114970995
isoquinolin-5-yl-(2-methyl-1,3-thiazol-5-yl)methanone
CID 114031561
[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride
CID 129114071
(5-bromo-2-methylphenyl)-isoquinolin-8-ylmethanone
CID 103133974
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
(3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone
CID 114971003
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone?
The IUPAC name of (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone (CID 107984477) is (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone is Cc1cccc(C(=O)c2cccc3cnccc23)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone?
The InChIKey is WZQDSPHUMBSENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO/c1-11-4-2-7-15(16(11)18)17(20)14-6-3-5-12-10-19-9-8-13(12)14/h2-10H,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone?
(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone has a molecular weight of 326.19 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone is sourced from PubChem (CID 107984477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).