4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate

C22H19BrN2O2 — CID 157482273

IUPAC4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2c(C)cccc12.Cc1cccc2c(Br)ccnc12
InChIInChI=1S/C12H11NO2.C10H8BrN/c1-8-4-3-5-9-10(12(14)15-2)6-7-13-11(8)9;1-7-3-2-4-8-9(11)5-6-12-10(7)8/h3-7H,1-2H3;2-6H,1H3
InChIKeyBWHIKMXRLHWVOQ-UHFFFAOYSA-N
MW423.31 g/mol
LogP5.64
Rot. Bonds1

About 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate

4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate (PubChem CID 157482273) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate
PubChem CID157482273
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2c(C)cccc12.Cc1cccc2c(Br)ccnc12
InChIInChI=1S/C12H11NO2.C10H8BrN/c1-8-4-3-5-9-10(12(14)15-2)6-7-13-11(8)9;1-7-3-2-4-8-9(11)5-6-12-10(7)8/h3-7H,1-2H3;2-6H,1H3
InChIKeyBWHIKMXRLHWVOQ-UHFFFAOYSA-N
XLogP5.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587
Cinchoninic acid, 2-(3-pyridyl)-
CID 24067
8-Methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 3768281
Cinchoninic acid, 6-methyl-2-(3-pyridyl)-
CID 21187
5-(4-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252842
5-(3-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252992
5-(2-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252995
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
5-(2-Methylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394444
Methyl 5-(4-chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylate
CID 57401422
Methyl 8-[(4-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-4-carboxylate
CID 137651478

Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate?
The IUPAC name of 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate (CID 157482273) is 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate.
What is the SMILES notation for 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate?
The canonical SMILES for 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate is COC(=O)c1ccnc2c(C)cccc12.Cc1cccc2c(Br)ccnc12.
What is the InChIKey of 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate?
The InChIKey is BWHIKMXRLHWVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.C10H8BrN/c1-8-4-3-5-9-10(12(14)15-2)6-7-13-11(8)9;1-7-3-2-4-8-9(11)5-6-12-10(7)8/h3-7H,1-2H3;2-6H,1H3.
What are the key properties of 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate?
4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate has a molecular weight of 423.31 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-methylquinoline;methyl 8-methylquinoline-4-carboxylate is sourced from PubChem (CID 157482273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).