methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate

C13H13NO3 — CID 67775530

IUPACmethyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1cc(C)c2[nH]c(C)cc(=O)c2c1
InChIInChI=1S/C13H13NO3/c1-7-4-9(13(16)17-3)6-10-11(15)5-8(2)14-12(7)10/h4-6H,1-3H3,(H,14,15)
InChIKeyTXHLIARWOBNACV-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.93
Rot. Bonds1

About methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate

methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 67775530) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate
PubChem CID67775530
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1cc(C)c2[nH]c(C)cc(=O)c2c1
InChIInChI=1S/C13H13NO3/c1-7-4-9(13(16)17-3)6-10-11(15)5-8(2)14-12(7)10/h4-6H,1-3H3,(H,14,15)
InChIKeyTXHLIARWOBNACV-UHFFFAOYSA-N
XLogP1.93
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-4-oxo-1H-thieno[3,4-b]pyridine-7-carboxylate
CID 131358846
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
methyl 5-methyl-1-(methylamino)isoquinoline-7-carboxylate
CID 170744662
methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate
CID 10797098
ethyl 2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 905569
methyl 7-methyl-1-oxo-2,3-dihydroisoindole-5-carboxylate
CID 155893514
methyl 3,5-dichloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoate
CID 168585162
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 4-formamido-3,5-dimethylbenzoate
CID 134546996
methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 69163310

Frequently Asked Questions

What is the IUPAC name of methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate (CID 67775530) is methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate is COC(=O)c1cc(C)c2[nH]c(C)cc(=O)c2c1.
What is the InChIKey of methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate?
The InChIKey is TXHLIARWOBNACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-4-9(13(16)17-3)6-10-11(15)5-8(2)14-12(7)10/h4-6H,1-3H3,(H,14,15).
What are the key properties of methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate?
methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,8-dimethyl-4-oxo-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67775530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).