1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid

C13H13NO3 — CID 165484673

IUPAC1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(C)c2n(C)c1=O
InChIInChI=1S/C13H13NO3/c1-7-5-4-6-9-10(13(16)17)8(2)12(15)14(3)11(7)9/h4-6H,1-3H3,(H,16,17)
InChIKeyZKHVBVKRUBFOAZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.85
Rot. Bonds1

About 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid

1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid (PubChem CID 165484673) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid
PubChem CID165484673
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(C)c2n(C)c1=O
InChIInChI=1S/C13H13NO3/c1-7-5-4-6-9-10(13(16)17)8(2)12(15)14(3)11(7)9/h4-6H,1-3H3,(H,16,17)
InChIKeyZKHVBVKRUBFOAZ-UHFFFAOYSA-N
XLogP1.85
TPSA59.30 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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-1,3-dimethyl-2-oxoquinoline-4-carboxylic acid
CID 165474870
4,5,10-trimethylphenanthridin-6-one
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CID 82268650
2,3,4-trimethylnaphthalene-1-carboxylic acid
CID 14435026
2-chloro-1-(2-methoxyethyl)-7-methylindole-3-carboxylic acid
CID 82268674
7-ethyl-1,2-dimethylindole-3-carboxylic acid
CID 82493307
2-chloro-1,3,7-trimethylindole
CID 117127854
1,5,8-trimethyl-2-oxo-4-propan-2-ylquinoline-3-carboxylic acid
CID 84641926
3,7-dimethyl-1-propylindole-2-carboxylic acid
CID 83969429
3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
CID 145321259
2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid
CID 130295390
1,2,3-trimethylindole-7-carboxylic acid
CID 83963607

Frequently Asked Questions

What is the IUPAC name of 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid?
The IUPAC name of 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid (CID 165484673) is 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid.
What is the SMILES notation for 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid?
The canonical SMILES for 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid is Cc1c(C(=O)O)c2cccc(C)c2n(C)c1=O.
What is the InChIKey of 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid?
The InChIKey is ZKHVBVKRUBFOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-5-4-6-9-10(13(16)17)8(2)12(15)14(3)11(7)9/h4-6H,1-3H3,(H,16,17).
What are the key properties of 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid?
1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid is sourced from PubChem (CID 165484673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).