methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate

C12H9BrClNO2 — CID 177154163

IUPACmethyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate
SMILESCOC(=O)c1ncc2c(Br)c(Cl)ccc2c1C
InChIInChI=1S/C12H9BrClNO2/c1-6-7-3-4-9(14)10(13)8(7)5-15-11(6)12(16)17-2/h3-5H,1-2H3
InChIKeyXKOUUFAYJIZYBU-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.75
Rot. Bonds1

About methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate

methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate (PubChem CID 177154163) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate
PubChem CID177154163
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Namemethyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate
SMILESCOC(=O)c1ncc2c(Br)c(Cl)ccc2c1C
InChIInChI=1S/C12H9BrClNO2/c1-6-7-3-4-9(14)10(13)8(7)5-15-11(6)12(16)17-2/h3-5H,1-2H3
InChIKeyXKOUUFAYJIZYBU-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-3-chloro-4-methylpyridine-2-carboxylate
CID 67975081
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
2-chloro-3-methylpyridin-4-amine;methyl 4-amino-3-methylpyridine-2-carboxylate
CID 165095154
methyl 3-chloro-5-fluoropyridine-2-carboxylate
CID 46311235
methyl 4-bromo-3,5-difluoropyridine-2-carboxylate
CID 141301095
methyl 4-bromo-5-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130110498
methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134667411
methyl 4,7,8-trichloroquinoline-3-carboxylate
CID 102614405
4,5-dichloro-2-methoxycarbonylpyridine-3-carboxylic acid
CID 141464391
methyl 6-bromo-3-chloro-5-methylpyridine-2-carboxylate
CID 135240587
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110
methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
CID 171018787

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate?
The IUPAC name of methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate (CID 177154163) is methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate is COC(=O)c1ncc2c(Br)c(Cl)ccc2c1C.
What is the InChIKey of methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate?
The InChIKey is XKOUUFAYJIZYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-6-7-3-4-9(14)10(13)8(7)5-15-11(6)12(16)17-2/h3-5H,1-2H3.
What are the key properties of methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate?
methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate has a molecular weight of 314.57 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-7-chloro-4-methylisoquinoline-3-carboxylate is sourced from PubChem (CID 177154163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).