methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate

C11H7BrFNO3 — CID 166772116

IUPACmethyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(Br)c(=O)c2c1F
InChIInChI=1S/C11H7BrFNO3/c1-17-11(16)5-2-3-7-8(9(5)13)10(15)6(12)4-14-7/h2-4H,1H3,(H,14,15)
InChIKeyMNHLCYHVDMDQAV-UHFFFAOYSA-N
MW300.08 g/mol
LogP2.22
Rot. Bonds1

About methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate

methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 166772116) has the molecular formula C11H7BrFNO3 and a molecular weight of 300.08 g/mol. Its IUPAC name is methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate
PubChem CID166772116
Molecular FormulaC11H7BrFNO3
Molecular Weight300.08 g/mol
Exact Mass298.96
IUPAC Namemethyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(Br)c(=O)c2c1F
InChIInChI=1S/C11H7BrFNO3/c1-17-11(16)5-2-3-7-8(9(5)13)10(15)6(12)4-14-7/h2-4H,1H3,(H,14,15)
InChIKeyMNHLCYHVDMDQAV-UHFFFAOYSA-N
XLogP2.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
CID 71711059
methyl 3,6-dibromo-1H-indole-4-carboxylate
CID 126970229
methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate
CID 58820274
methyl 7-fluoro-1H-indole-6-carboxylate
CID 122705880
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 5,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 102614566
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate
CID 131389404
methyl 4-bromo-2-ethenyl-3-fluorobenzoate
CID 163372057

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate (CID 166772116) is methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate is COC(=O)c1ccc2[nH]cc(Br)c(=O)c2c1F.
What is the InChIKey of methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate?
The InChIKey is MNHLCYHVDMDQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO3/c1-17-11(16)5-2-3-7-8(9(5)13)10(15)6(12)4-14-7/h2-4H,1H3,(H,14,15).
What are the key properties of methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate?
methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate has a molecular weight of 300.08 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate is sourced from PubChem (CID 166772116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).