6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid

C11H8INO3 — CID 71651016

IUPAC6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid
SMILESCC1=CC(I)C=C2C(=O)C(C(=O)O)=CN=C12
InChIInChI=1S/C11H8INO3/c1-5-2-6(12)3-7-9(5)13-4-8(10(7)14)11(15)16/h2-4,6H,1H3,(H,15,16)
InChIKeyRMHQJKCPDZPTCC-UHFFFAOYSA-N
MW329.09 g/mol
LogP1.67
Rot. Bonds1

About 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid

6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid (PubChem CID 71651016) has the molecular formula C11H8INO3 and a molecular weight of 329.09 g/mol. Its IUPAC name is 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid
PubChem CID71651016
Molecular FormulaC11H8INO3
Molecular Weight329.09 g/mol
Exact Mass328.95
IUPAC Name6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid
SMILESCC1=CC(I)C=C2C(=O)C(C(=O)O)=CN=C12
InChIInChI=1S/C11H8INO3/c1-5-2-6(12)3-7-9(5)13-4-8(10(7)14)11(15)16/h2-4,6H,1H3,(H,15,16)
InChIKeyRMHQJKCPDZPTCC-UHFFFAOYSA-N
XLogP1.67
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid?
The IUPAC name of 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid (CID 71651016) is 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid is CC1=CC(I)C=C2C(=O)C(C(=O)O)=CN=C12.
What is the InChIKey of 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid?
The InChIKey is RMHQJKCPDZPTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO3/c1-5-2-6(12)3-7-9(5)13-4-8(10(7)14)11(15)16/h2-4,6H,1H3,(H,15,16).
What are the key properties of 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid?
6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid has a molecular weight of 329.09 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-8-methyl-4-oxo-6H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71651016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).