ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate

C14H15NO3 — CID 2986879

IUPACethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)12-9(3)15-11-6-5-8(2)7-10(11)13(12)16/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyPTSYURVCMYFJJC-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.32
Rot. Bonds2

About ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate

ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 2986879) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID2986879
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)12-9(3)15-11-6-5-8(2)7-10(11)13(12)16/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyPTSYURVCMYFJJC-UHFFFAOYSA-N
XLogP2.32
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 220876
Ethyl 4-hydroxy-2-methylquinoline-3-carboxylate
CID 2986317
Ethyl 1-ethyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 854165
Amquinate
CID 28414
Methyl 4-hydroxyquinoline-3-carboxylate
CID 279958
6-Benzyl-3-ethoxycarbonyl-4-quinolone
CID 11529633
Gnf-PF-4421
CID 684193
Ethyl 6-isopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 690399
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
Ethyl 4-hydroxy-2-methylquinoline-6-carboxylate
CID 232605
4-Hydroxy-6,8-dimethylquinoline-3-carboxylic acid
CID 720014
Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate
CID 2737196

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate (CID 2986879) is ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(C)[nH]c2ccc(C)cc2c1=O.
What is the InChIKey of ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is PTSYURVCMYFJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-18-14(17)12-9(3)15-11-6-5-8(2)7-10(11)13(12)16/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2986879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).