4-(2-iodophenoxy)cinnoline-3-carboxylic acid

C15H9IN2O3 — CID 64622260

IUPAC4-(2-iodophenoxy)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1Oc1ccccc1I
InChIInChI=1S/C15H9IN2O3/c16-10-6-2-4-8-12(10)21-14-9-5-1-3-7-11(9)17-18-13(14)15(19)20/h1-8H,(H,19,20)
InChIKeyKWRAWIBUXCTCRJ-UHFFFAOYSA-N
MW392.15 g/mol
LogP3.72
Rot. Bonds3

About 4-(2-iodophenoxy)cinnoline-3-carboxylic acid

4-(2-iodophenoxy)cinnoline-3-carboxylic acid (PubChem CID 64622260) has the molecular formula C15H9IN2O3 and a molecular weight of 392.15 g/mol. Its IUPAC name is 4-(2-iodophenoxy)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-iodophenoxy)cinnoline-3-carboxylic acid
PubChem CID64622260
Molecular FormulaC15H9IN2O3
Molecular Weight392.15 g/mol
Exact Mass391.97
IUPAC Name4-(2-iodophenoxy)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1Oc1ccccc1I
InChIInChI=1S/C15H9IN2O3/c16-10-6-2-4-8-12(10)21-14-9-5-1-3-7-11(9)17-18-13(14)15(19)20/h1-8H,(H,19,20)
InChIKeyKWRAWIBUXCTCRJ-UHFFFAOYSA-N
XLogP3.72
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-iodophenoxy)cinnoline-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodophenoxy)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(2-iodophenoxy)cinnoline-3-carboxylic acid (CID 64622260) is 4-(2-iodophenoxy)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(2-iodophenoxy)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(2-iodophenoxy)cinnoline-3-carboxylic acid is O=C(O)c1nnc2ccccc2c1Oc1ccccc1I.
What is the InChIKey of 4-(2-iodophenoxy)cinnoline-3-carboxylic acid?
The InChIKey is KWRAWIBUXCTCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9IN2O3/c16-10-6-2-4-8-12(10)21-14-9-5-1-3-7-11(9)17-18-13(14)15(19)20/h1-8H,(H,19,20).
What are the key properties of 4-(2-iodophenoxy)cinnoline-3-carboxylic acid?
4-(2-iodophenoxy)cinnoline-3-carboxylic acid has a molecular weight of 392.15 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodophenoxy)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).