methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate

C12H8BrF2NO3 — CID 102614445

IUPACmethyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(OC(F)F)cccc2c1Br
InChIInChI=1S/C12H8BrF2NO3/c1-18-11(17)7-5-16-10-6(9(7)13)3-2-4-8(10)19-12(14)15/h2-5,12H,1H3
InChIKeyJIDPWOLWLNHPHQ-UHFFFAOYSA-N
MW332.10 g/mol
LogP3.39
Rot. Bonds3

About methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate

methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate (PubChem CID 102614445) has the molecular formula C12H8BrF2NO3 and a molecular weight of 332.10 g/mol. Its IUPAC name is methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate
PubChem CID102614445
Molecular FormulaC12H8BrF2NO3
Molecular Weight332.10 g/mol
Exact Mass330.97
IUPAC Namemethyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(OC(F)F)cccc2c1Br
InChIInChI=1S/C12H8BrF2NO3/c1-18-11(17)7-5-16-10-6(9(7)13)3-2-4-8(10)19-12(14)15/h2-5,12H,1H3
InChIKeyJIDPWOLWLNHPHQ-UHFFFAOYSA-N
XLogP3.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-8-ethoxyquinoline-3-carboxylate
CID 102614789
methyl 4-amino-8-propoxyquinoline-3-carboxylate
CID 102614773
methyl 8-bromo-4-(methylamino)quinoline-3-carboxylate
CID 102614849
methyl 4-bromo-7,8,9,10-tetrahydrobenzo[h]quinoline-3-carboxylate
CID 102614384
methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate
CID 126739007
methyl 4,8-dibromo-5-fluoroquinoline-3-carboxylate
CID 107627760
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
methyl 4,8-dichloroquinoline-3-carboxylate
CID 112703942
methyl 4-bromo-6,7-dimethoxyquinoline-3-carboxylate
CID 102614409
methyl 5-bromo-2-(difluoromethoxy)pyridine-4-carboxylate
CID 138609183
methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 102614396

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate?
The IUPAC name of methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate (CID 102614445) is methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate is COC(=O)c1cnc2c(OC(F)F)cccc2c1Br.
What is the InChIKey of methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate?
The InChIKey is JIDPWOLWLNHPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO3/c1-18-11(17)7-5-16-10-6(9(7)13)3-2-4-8(10)19-12(14)15/h2-5,12H,1H3.
What are the key properties of methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate?
methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate has a molecular weight of 332.10 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate is sourced from PubChem (CID 102614445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).