(4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid

C13H15NO3 — CID 95002264

IUPAC(4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid
SMILESCc1ccc2c(c1)[C@@](C)(C(=O)O)CC(=O)N2C
InChIInChI=1S/C13H15NO3/c1-8-4-5-10-9(6-8)13(2,12(16)17)7-11(15)14(10)3/h4-6H,7H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyCMXUXDBCEFJKOL-ZDUSSCGKSA-N
MW233.27 g/mol
LogP1.70
Rot. Bonds1

About (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid

(4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid (PubChem CID 95002264) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid
PubChem CID95002264
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid
SMILESCc1ccc2c(c1)[C@@](C)(C(=O)O)CC(=O)N2C
InChIInChI=1S/C13H15NO3/c1-8-4-5-10-9(6-8)13(2,12(16)17)7-11(15)14(10)3/h4-6H,7H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyCMXUXDBCEFJKOL-ZDUSSCGKSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid?
The IUPAC name of (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid (CID 95002264) is (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid.
What is the SMILES notation for (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid?
The canonical SMILES for (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid is Cc1ccc2c(c1)[C@@](C)(C(=O)O)CC(=O)N2C.
What is the InChIKey of (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid?
The InChIKey is CMXUXDBCEFJKOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-4-5-10-9(6-8)13(2,12(16)17)7-11(15)14(10)3/h4-6H,7H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid?
(4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,4,6-trimethyl-2-oxo-3H-quinoline-4-carboxylic acid is sourced from PubChem (CID 95002264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).