3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid

C13H12NO3+ — CID 118032991

IUPAC3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid
SMILESCc1cc[n+](CC(=O)C(=O)O)c2ccccc12
InChIInChI=1S/C13H11NO3/c1-9-6-7-14(8-12(15)13(16)17)11-5-3-2-4-10(9)11/h2-7H,8H2,1H3/p+1
InChIKeyRDYFLLPGGRMARN-UHFFFAOYSA-O
MW230.24 g/mol
LogP1.09
Rot. Bonds3

About 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid

3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid (PubChem CID 118032991) has the molecular formula C13H12NO3+ and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid
PubChem CID118032991
Molecular FormulaC13H12NO3+
Molecular Weight230.24 g/mol
Exact Mass230.08
IUPAC Name3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid
SMILESCc1cc[n+](CC(=O)C(=O)O)c2ccccc12
InChIInChI=1S/C13H11NO3/c1-9-6-7-14(8-12(15)13(16)17)11-5-3-2-4-10(9)11/h2-7H,8H2,1H3/p+1
InChIKeyRDYFLLPGGRMARN-UHFFFAOYSA-O
XLogP1.09
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylquinolin-1-ium-1-yl)acetic acid
CID 20566432
2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide
CID 126572963
2-(4-methylquinolin-1-ium-1-yl)acetamide
CID 3277124
1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958172
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
6-(4-methylquinolin-1-ium-1-yl)hexanoic acid iodide
CID 67262652
1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate
CID 45148569
4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224
3-(4-methylquinolin-1-ium-1-yl)propan-1-amine
CID 59274376
4-methyl-1-pentylquinolin-1-ium
CID 86110329
1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol
CID 12991984

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid (CID 118032991) is 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid is Cc1cc[n+](CC(=O)C(=O)O)c2ccccc12.
What is the InChIKey of 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid?
The InChIKey is RDYFLLPGGRMARN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11NO3/c1-9-6-7-14(8-12(15)13(16)17)11-5-3-2-4-10(9)11/h2-7H,8H2,1H3/p+1.
What are the key properties of 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid?
3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid has a molecular weight of 230.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid is sourced from PubChem (CID 118032991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).