ethyl 1-methyl-2-oxoquinoline-4-carboxylate

C13H13NO3 — CID 615737

IUPACethyl 1-methyl-2-oxoquinoline-4-carboxylate
SMILESCCOC(=O)c1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)10-8-12(15)14(2)11-7-5-4-6-9(10)11/h4-8H,3H2,1-2H3
InChIKeyABKCNANRIBWCMF-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.72
Rot. Bonds2

About ethyl 1-methyl-2-oxoquinoline-4-carboxylate

ethyl 1-methyl-2-oxoquinoline-4-carboxylate (PubChem CID 615737) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 1-methyl-2-oxoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-oxoquinoline-4-carboxylate
PubChem CID615737
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 1-methyl-2-oxoquinoline-4-carboxylate
SMILESCCOC(=O)c1cc(=O)n(C)c2ccccc12
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)10-8-12(15)14(2)11-7-5-4-6-9(10)11/h4-8H,3H2,1-2H3
InChIKeyABKCNANRIBWCMF-UHFFFAOYSA-N
XLogP1.72
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-oxoquinoline-4-carboxylate?
The IUPAC name of ethyl 1-methyl-2-oxoquinoline-4-carboxylate (CID 615737) is ethyl 1-methyl-2-oxoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-oxoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-oxoquinoline-4-carboxylate is CCOC(=O)c1cc(=O)n(C)c2ccccc12.
What is the InChIKey of ethyl 1-methyl-2-oxoquinoline-4-carboxylate?
The InChIKey is ABKCNANRIBWCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-13(16)10-8-12(15)14(2)11-7-5-4-6-9(10)11/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-2-oxoquinoline-4-carboxylate?
ethyl 1-methyl-2-oxoquinoline-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-oxoquinoline-4-carboxylate is sourced from PubChem (CID 615737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).