5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid

C11H10N2O3 — CID 84819582

IUPAC5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESCc1ccc(C)c2c(=O)c(C(=O)O)n[nH]c12
InChIInChI=1S/C11H10N2O3/c1-5-3-4-6(2)8-7(5)10(14)9(11(15)16)13-12-8/h3-4H,1-2H3,(H,12,14)(H,15,16)
InChIKeyYFULMZFPUIBTRI-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.24
Rot. Bonds1

About 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid

5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid (PubChem CID 84819582) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid
PubChem CID84819582
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESCc1ccc(C)c2c(=O)c(C(=O)O)n[nH]c12
InChIInChI=1S/C11H10N2O3/c1-5-3-4-6(2)8-7(5)10(14)9(11(15)16)13-12-8/h3-4H,1-2H3,(H,12,14)(H,15,16)
InChIKeyYFULMZFPUIBTRI-UHFFFAOYSA-N
XLogP1.24
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Oxo-1,4-dihydrocinnoline-3-carboxylic acid
CID 318718
Ethyl 4-oxo-1,4-dihydrocinnoline-3-carboxylate
CID 23320177
Cinnoline-3-acetic acid, 6,7-dimethyl-4-hydroxy-
CID 50386
6-Methyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
CID 10488398
8-Methyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
CID 14532034
ethyl 6-iodo-8-methyl-4-oxo-1H-cinnoline-3-carboxylate
CID 53434791
4-Hydroxy-7-iodocinnoline-3-carboxylic acid
CID 71060808
Methyl 4-hydroxy-6-methylcinnoline-3-carboxylate
CID 51065557
8-Fluoro-4-hydroxycinnoline-3-carboxylic acid
CID 10798393
5-fluoro-4-oxo-1H-cinnoline-3-carboxylic acid
CID 21467007
5-Amino-6,7-dimethyl-4-oxo-1-(trifluoromethyl)cinnoline-3-carboxylic acid
CID 21623489
7-Fluoro-4-hydroxycinnoline-3-carboxylic acid
CID 21813259

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid?
The IUPAC name of 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid (CID 84819582) is 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid.
What is the SMILES notation for 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid?
The canonical SMILES for 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid is Cc1ccc(C)c2c(=O)c(C(=O)O)n[nH]c12.
What is the InChIKey of 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid?
The InChIKey is YFULMZFPUIBTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-5-3-4-6(2)8-7(5)10(14)9(11(15)16)13-12-8/h3-4H,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid?
5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-4-oxo-1H-cinnoline-3-carboxylic acid is sourced from PubChem (CID 84819582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).