(4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone

C17H12BrNO — CID 114971892

IUPAC(4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone
SMILESCc1cc(C(=O)c2cncc3ccccc23)ccc1Br
InChIInChI=1S/C17H12BrNO/c1-11-8-12(6-7-16(11)18)17(20)15-10-19-9-13-4-2-3-5-14(13)15/h2-10H,1H3
InChIKeyHRQDDVBETWUKFL-UHFFFAOYSA-N
MW326.19 g/mol
LogP4.54
Rot. Bonds2

About (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone

(4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone (PubChem CID 114971892) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone
PubChem CID114971892
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name(4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone
SMILESCc1cc(C(=O)c2cncc3ccccc23)ccc1Br
InChIInChI=1S/C17H12BrNO/c1-11-8-12(6-7-16(11)18)17(20)15-10-19-9-13-4-2-3-5-14(13)15/h2-10H,1H3
InChIKeyHRQDDVBETWUKFL-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

(4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone
CID 114329672
(4-bromo-3-chlorophenyl)-isoquinolin-4-ylmethanone
CID 114971956
(3,5-dibromophenyl)-isoquinolin-4-ylmethanone
CID 107976832
isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone
CID 114971965
(4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone
CID 116609827
2-(4-bromo-3-methylbenzoyl)benzoic acid
CID 123816011
(2-aminophenyl)-(4-bromo-3-methylphenyl)methanone
CID 82073342
2,3-dihydro-1H-isoindol-5-yl(isoquinolin-4-yl)methanone
CID 116612971
(4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone
CID 114965823
(2-fluoro-4-methylphenyl)-isoquinolin-4-ylmethanone
CID 114971945
(2-bromo-6-fluorophenyl)-isoquinolin-4-ylmethanone
CID 114885354
(4-bromo-3-methylphenyl)-(2,4-dimethylphenyl)methanone
CID 113396668

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone?
The IUPAC name of (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone (CID 114971892) is (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone is Cc1cc(C(=O)c2cncc3ccccc23)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone?
The InChIKey is HRQDDVBETWUKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO/c1-11-8-12(6-7-16(11)18)17(20)15-10-19-9-13-4-2-3-5-14(13)15/h2-10H,1H3.
What are the key properties of (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone?
(4-bromo-3-methylphenyl)-isoquinolin-4-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 (4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone is sourced from PubChem (CID 114971892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).