ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate

C12H11NO4 — CID 14027158

IUPACethyl 1-hydroxy-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n(O)c1=O
InChIInChI=1S/C12H11NO4/c1-2-17-12(15)9-7-8-5-3-4-6-10(8)13(16)11(9)14/h3-7,16H,2H2,1H3
InChIKeyLTTHZZFJIWEDBE-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.42
Rot. Bonds2

About ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate

ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate (PubChem CID 14027158) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxy-2-oxoquinoline-3-carboxylate
PubChem CID14027158
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 1-hydroxy-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n(O)c1=O
InChIInChI=1S/C12H11NO4/c1-2-17-12(15)9-7-8-5-3-4-6-10(8)13(16)11(9)14/h3-7,16H,2H2,1H3
InChIKeyLTTHZZFJIWEDBE-UHFFFAOYSA-N
XLogP1.42
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-Quinolinecarboxylic acid, 1,2-dihydro-4-chloro-1-methyl-2-oxo-, ethyl ester
CID 606180
Ethyl 2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 589276
Ethyl 4-chloro-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 677051
(6-methyl-2-oxo-1H-quinolin-3-yl)methyl acetate
CID 664543
2,5-Dioxo-1-p-tolyl-1,2,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester
CID 654868
(8-methyl-2-oxo-1H-quinolin-3-yl)methyl 2-methoxyacetate
CID 945916
Ethyl 4-(hexylamino)-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 658207
Ethyl 2-oxo-4-(pentylamino)-1,2-dihydroquinoline-3-carboxylate
CID 658249
Ethyl 4-(butylamino)-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 652591
Ethyl 4-chloro-2-oxo-1-pentylquinoline-3-carboxylate
CID 1896689
(8-methyl-2-oxo-1H-quinolin-3-yl)methyl propanoate
CID 663849
Ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2852445

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate (CID 14027158) is ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate is CCOC(=O)c1cc2ccccc2n(O)c1=O.
What is the InChIKey of ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate?
The InChIKey is LTTHZZFJIWEDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-17-12(15)9-7-8-5-3-4-6-10(8)13(16)11(9)14/h3-7,16H,2H2,1H3.
What are the key properties of ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate?
ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxy-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 14027158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).