ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate

C13H12BrNO3 — CID 168757229

IUPACethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(Br)cccc2n(C)c1=O
InChIInChI=1S/C13H12BrNO3/c1-3-18-13(17)9-7-8-10(14)5-4-6-11(8)15(2)12(9)16/h4-7H,3H2,1-2H3
InChIKeyNZPFQOXPLPOAKA-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.48
Rot. Bonds2

About ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate

ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate (PubChem CID 168757229) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate
PubChem CID168757229
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Nameethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(Br)cccc2n(C)c1=O
InChIInChI=1S/C13H12BrNO3/c1-3-18-13(17)9-7-8-10(14)5-4-6-11(8)15(2)12(9)16/h4-7H,3H2,1-2H3
InChIKeyNZPFQOXPLPOAKA-UHFFFAOYSA-N
XLogP2.48
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate (CID 168757229) is ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate is CCOC(=O)c1cc2c(Br)cccc2n(C)c1=O.
What is the InChIKey of ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate?
The InChIKey is NZPFQOXPLPOAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-3-18-13(17)9-7-8-10(14)5-4-6-11(8)15(2)12(9)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate?
ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-methyl-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 168757229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).