methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate

C11H8BrNO3 — CID 118324114

IUPACmethyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2[nH]ccc(=O)c2c1
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)6-4-7-9(14)2-3-13-10(7)8(12)5-6/h2-5H,1H3,(H,13,14)
InChIKeyIGKBHCDHXFRDPS-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.08
Rot. Bonds1

About methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate

methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 118324114) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate
PubChem CID118324114
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Namemethyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2[nH]ccc(=O)c2c1
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)6-4-7-9(14)2-3-13-10(7)8(12)5-6/h2-5H,1H3,(H,13,14)
InChIKeyIGKBHCDHXFRDPS-UHFFFAOYSA-N
XLogP2.08
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate (CID 118324114) is methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate is COC(=O)c1cc(Br)c2[nH]ccc(=O)c2c1.
What is the InChIKey of methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate?
The InChIKey is IGKBHCDHXFRDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-16-11(15)6-4-7-9(14)2-3-13-10(7)8(12)5-6/h2-5H,1H3,(H,13,14).
What are the key properties of methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate?
methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate has a molecular weight of 282.09 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-4-oxo-1H-quinoline-6-carboxylate is sourced from PubChem (CID 118324114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).