(4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone

C18H14BrNO — CID 114329672

IUPAC(4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone
SMILESCc1cc(C(=O)c2cncc3ccccc23)cc(C)c1Br
InChIInChI=1S/C18H14BrNO/c1-11-7-14(8-12(2)17(11)19)18(21)16-10-20-9-13-5-3-4-6-15(13)16/h3-10H,1-2H3
InChIKeyKGVUZTOGTXJRGE-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.85
Rot. Bonds2

About (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone

(4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone (PubChem CID 114329672) has the molecular formula C18H14BrNO and a molecular weight of 340.22 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone
PubChem CID114329672
Molecular FormulaC18H14BrNO
Molecular Weight340.22 g/mol
Exact Mass339.03
IUPAC Name(4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone
SMILESCc1cc(C(=O)c2cncc3ccccc23)cc(C)c1Br
InChIInChI=1S/C18H14BrNO/c1-11-7-14(8-12(2)17(11)19)18(21)16-10-20-9-13-5-3-4-6-15(13)16/h3-10H,1-2H3
InChIKeyKGVUZTOGTXJRGE-UHFFFAOYSA-N
XLogP4.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone
CID 114971892
(3,5-dibromophenyl)-isoquinolin-4-ylmethanone
CID 107976832
(4-bromo-3-chlorophenyl)-isoquinolin-4-ylmethanone
CID 114971956
(4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone
CID 116609827
isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone
CID 114971965
(4-amino-3-pyridinyl)-(4-bromo-3,5-dimethylphenyl)methanone
CID 114329651
(2-fluoro-4-methylphenyl)-isoquinolin-4-ylmethanone
CID 114971945
isoquinolin-4-yl(pyrimidin-2-yl)methanone
CID 63939192
2,3-dihydro-1H-isoindol-5-yl(isoquinolin-4-yl)methanone
CID 116612971
(2-bromo-6-fluorophenyl)-isoquinolin-4-ylmethanone
CID 114885354
(4-bromo-3,5-dimethylphenyl)-quinolin-5-ylmethanone
CID 114329586
(4-bromo-3,5-dimethylphenyl)-(2,3-dimethylphenyl)methanone
CID 114329761

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone?
The IUPAC name of (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone (CID 114329672) is (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone.
What is the SMILES notation for (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone?
The canonical SMILES for (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone is Cc1cc(C(=O)c2cncc3ccccc23)cc(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone?
The InChIKey is KGVUZTOGTXJRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO/c1-11-7-14(8-12(2)17(11)19)18(21)16-10-20-9-13-5-3-4-6-15(13)16/h3-10H,1-2H3.
What are the key properties of (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone?
(4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone has a molecular weight of 340.22 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone is sourced from PubChem (CID 114329672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).