ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate

C13H12ClNO4 — CID 735366

IUPACethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(OC)ccc(Cl)c2c1=O
InChIInChI=1S/C13H12ClNO4/c1-3-19-13(17)7-6-15-11-9(18-2)5-4-8(14)10(11)12(7)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyNOJJOXUTVCCCKR-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.37
Rot. Bonds3

About ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate

ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 735366) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID735366
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Nameethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(OC)ccc(Cl)c2c1=O
InChIInChI=1S/C13H12ClNO4/c1-3-19-13(17)7-6-15-11-9(18-2)5-4-8(14)10(11)12(7)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyNOJJOXUTVCCCKR-UHFFFAOYSA-N
XLogP2.37
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate (CID 735366) is ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(OC)ccc(Cl)c2c1=O.
What is the InChIKey of ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is NOJJOXUTVCCCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-3-19-13(17)7-6-15-11-9(18-2)5-4-8(14)10(11)12(7)16/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate?
ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 281.69 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 735366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).