1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid

C12H13NO4 — CID 12876364

IUPAC1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c1CCCC2=O
InChIInChI=1S/C12H13NO4/c1-2-13-6-7(12(16)17)11(15)10-8(13)4-3-5-9(10)14/h6H,2-5H2,1H3,(H,16,17)
InChIKeyUNLUUBZZPXOPMX-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.09
Rot. Bonds2

About 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid

1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid (PubChem CID 12876364) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid
PubChem CID12876364
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c1CCCC2=O
InChIInChI=1S/C12H13NO4/c1-2-13-6-7(12(16)17)11(15)10-8(13)4-3-5-9(10)14/h6H,2-5H2,1H3,(H,16,17)
InChIKeyUNLUUBZZPXOPMX-UHFFFAOYSA-N
XLogP1.09
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid (CID 12876364) is 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c1CCCC2=O.
What is the InChIKey of 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid?
The InChIKey is UNLUUBZZPXOPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-13-6-7(12(16)17)11(15)10-8(13)4-3-5-9(10)14/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid?
1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid is sourced from PubChem (CID 12876364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).