4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline

C11H12BrNO2S — CID 138975193

IUPAC4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline
SMILESCc1ccc2c(c1)C(Br)=CN(S(C)(=O)=O)C2
InChIInChI=1S/C11H12BrNO2S/c1-8-3-4-9-6-13(16(2,14)15)7-11(12)10(9)5-8/h3-5,7H,6H2,1-2H3
InChIKeyFRFVQHXODCMLFT-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.46
Rot. Bonds1

About 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline

4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline (PubChem CID 138975193) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline.

Molecular Properties

Compound Name4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline
PubChem CID138975193
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline
SMILESCc1ccc2c(c1)C(Br)=CN(S(C)(=O)=O)C2
InChIInChI=1S/C11H12BrNO2S/c1-8-3-4-9-6-13(16(2,14)15)7-11(12)10(9)5-8/h3-5,7H,6H2,1-2H3
InChIKeyFRFVQHXODCMLFT-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 10537791
4-bromo-2-(4-bromophenyl)sulfonyl-1H-isoquinoline
CID 132524487
(2S)-2,5-dimethyl-3-methylidene-1,2-dihydroindene
CID 145271864
2-(5-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115023854
4-(2,2-diphenylethenylidene)-6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinoline
CID 24806942
4-bromo-2-iodo-6-methyl-1-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-c]pyridine
CID 178076035
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
2,7-dimethyl-9,10-dihydrophenanthrene
CID 23550290
7-methylnaphthalene-1,2,4-trione
CID 54358418
2-bromo-7-methyl-9H-fluorene
CID 21041918
5-methyl-3H-indene-1,2-dione
CID 20530104
2-chloro-7-methyl-10H-anthracen-9-one
CID 11806832

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline?
The IUPAC name of 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline (CID 138975193) is 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline.
What is the SMILES notation for 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline?
The canonical SMILES for 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline is Cc1ccc2c(c1)C(Br)=CN(S(C)(=O)=O)C2.
What is the InChIKey of 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline?
The InChIKey is FRFVQHXODCMLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c1-8-3-4-9-6-13(16(2,14)15)7-11(12)10(9)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline?
4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline has a molecular weight of 302.19 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-2-methylsulfonyl-1H-isoquinoline is sourced from PubChem (CID 138975193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).