methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate

C14H19NO3 — CID 167510775

IUPACmethyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(n(C)c1=O)CCC(C)(C)C2
InChIInChI=1S/C14H19NO3/c1-14(2)6-5-11-9(8-14)7-10(13(17)18-4)12(16)15(11)3/h7H,5-6,8H2,1-4H3
InChIKeyMHEHANBKEQTNOR-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.69
Rot. Bonds1

About methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate

methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate (PubChem CID 167510775) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate
PubChem CID167510775
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(n(C)c1=O)CCC(C)(C)C2
InChIInChI=1S/C14H19NO3/c1-14(2)6-5-11-9(8-14)7-10(13(17)18-4)12(16)15(11)3/h7H,5-6,8H2,1-4H3
InChIKeyMHEHANBKEQTNOR-UHFFFAOYSA-N
XLogP1.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate?
The IUPAC name of methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate (CID 167510775) is methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate?
The canonical SMILES for methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate is COC(=O)c1cc2c(n(C)c1=O)CCC(C)(C)C2.
What is the InChIKey of methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate?
The InChIKey is MHEHANBKEQTNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2)6-5-11-9(8-14)7-10(13(17)18-4)12(16)15(11)3/h7H,5-6,8H2,1-4H3.
What are the key properties of methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate?
methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6,6-trimethyl-2-oxo-7,8-dihydro-5H-quinoline-3-carboxylate is sourced from PubChem (CID 167510775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).