ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate

C13H12ClNO4 — CID 74222338

IUPACethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2c(Cl)cccc2N(C)C1=O
InChIInChI=1S/C13H12ClNO4/c1-3-19-13(18)10-11(16)9-7(14)5-4-6-8(9)15(2)12(10)17/h4-6,10H,3H2,1-2H3
InChIKeyUQOLKMFKXUNYIV-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.68
Rot. Bonds2

About ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate

ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate (PubChem CID 74222338) has the molecular formula C13H12ClNO4 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate
PubChem CID74222338
Molecular FormulaC13H12ClNO4
Molecular Weight281.70 g/mol
Exact Mass281.05
IUPAC Nameethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2c(Cl)cccc2N(C)C1=O
InChIInChI=1S/C13H12ClNO4/c1-3-19-13(18)10-11(16)9-7(14)5-4-6-8(9)15(2)12(10)17/h4-6,10H,3H2,1-2H3
InChIKeyUQOLKMFKXUNYIV-UHFFFAOYSA-N
XLogP1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate (CID 74222338) is ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate is CCOC(=O)C1C(=O)c2c(Cl)cccc2N(C)C1=O.
What is the InChIKey of ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate?
The InChIKey is UQOLKMFKXUNYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-3-19-13(18)10-11(16)9-7(14)5-4-6-8(9)15(2)12(10)17/h4-6,10H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate?
ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate has a molecular weight of 281.70 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate is sourced from PubChem (CID 74222338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).