2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid

C13H12INO3 — CID 82252954

IUPAC2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c(=O)c2cc(I)ccc2n1C
InChIInChI=1S/C13H12INO3/c1-7-9(6-12(16)17)13(18)10-5-8(14)3-4-11(10)15(7)2/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyCYAYPYDPUBQNTM-UHFFFAOYSA-N
MW357.15 g/mol
LogP2.08
Rot. Bonds2

About 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid

2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid (PubChem CID 82252954) has the molecular formula C13H12INO3 and a molecular weight of 357.15 g/mol. Its IUPAC name is 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid
PubChem CID82252954
Molecular FormulaC13H12INO3
Molecular Weight357.15 g/mol
Exact Mass356.99
IUPAC Name2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c(=O)c2cc(I)ccc2n1C
InChIInChI=1S/C13H12INO3/c1-7-9(6-12(16)17)13(18)10-5-8(14)3-4-11(10)15(7)2/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyCYAYPYDPUBQNTM-UHFFFAOYSA-N
XLogP2.08
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic 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-(1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid
CID 82242835
2-(1,2-dimethyl-6-morpholin-4-yl-4-oxoquinolin-3-yl)acetic acid
CID 82240026
6-iodo-1,3-dimethyl-4-oxoquinoline-2-carboxylic acid
CID 82252821
2-(1,2-dimethyl-4-oxo-7-propan-2-yloxyquinolin-3-yl)acetic acid
CID 82250478
2-(1,2,6-trimethylindol-3-yl)acetic acid
CID 82493301
2-(6-chloro-1,2,8-trimethyl-4-oxoquinolin-3-yl)acetic acid
CID 82248913
5-iodo-1,2-dimethylindole-3-carbaldehyde
CID 97035776
2-(1-ethyl-6-methoxy-2-methyl-4-oxoquinolin-3-yl)acetic acid
CID 82248163
2-[6,7-difluoro-1-(2-hydroxyethyl)-2-methyl-4-oxoquinolin-3-yl]acetic acid
CID 82251876
2-(6-ethyl-1,4-dimethyl-2-oxoquinolin-3-yl)acetic acid
CID 84637675
3-(7-chloro-1,2-dimethyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248917
4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid
CID 58120304

Frequently Asked Questions

What is the IUPAC name of 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid?
The IUPAC name of 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid (CID 82252954) is 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid?
The canonical SMILES for 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid is Cc1c(CC(=O)O)c(=O)c2cc(I)ccc2n1C.
What is the InChIKey of 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid?
The InChIKey is CYAYPYDPUBQNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO3/c1-7-9(6-12(16)17)13(18)10-5-8(14)3-4-11(10)15(7)2/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid?
2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid has a molecular weight of 357.15 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-iodo-1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid is sourced from PubChem (CID 82252954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).