ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate

C13H12BrNO3 — CID 11616547

IUPACethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C13H12BrNO3/c1-3-18-13(17)11-7(2)15-10-5-4-8(14)6-9(10)12(11)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyOWQFPNVJMALXNK-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.78
Rot. Bonds2

About ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 11616547) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID11616547
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Nameethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C13H12BrNO3/c1-3-18-13(17)11-7(2)15-10-5-4-8(14)6-9(10)12(11)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyOWQFPNVJMALXNK-UHFFFAOYSA-N
XLogP2.78
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 11616547) is ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(C)[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is OWQFPNVJMALXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-3-18-13(17)11-7(2)15-10-5-4-8(14)6-9(10)12(11)16/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11616547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).