6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid

C14H15NO3 — CID 22690291

IUPAC6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(C)(C)c1ccc2[nH]c(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C14H15NO3/c1-14(2,3)9-4-5-11-8(6-9)7-10(13(17)18)12(16)15-11/h4-7H,1-3H3,(H,15,16)(H,17,18)
InChIKeyXPAMFPCCLUSHEN-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.52
Rot. Bonds1

About 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid

6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 22690291) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID22690291
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(C)(C)c1ccc2[nH]c(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C14H15NO3/c1-14(2,3)9-4-5-11-8(6-9)7-10(13(17)18)12(16)15-11/h4-7H,1-3H3,(H,15,16)(H,17,18)
InChIKeyXPAMFPCCLUSHEN-UHFFFAOYSA-N
XLogP2.52
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid (CID 22690291) is 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid is CC(C)(C)c1ccc2[nH]c(=O)c(C(=O)O)cc2c1.
What is the InChIKey of 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is XPAMFPCCLUSHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2,3)9-4-5-11-8(6-9)7-10(13(17)18)12(16)15-11/h4-7H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid?
6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 22690291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).