(5-iodoisoquinolin-8-yl) acetate

C11H8INO2 — CID 91621546

IUPAC(5-iodoisoquinolin-8-yl) acetate
SMILESCC(=O)Oc1ccc(I)c2ccncc12
InChIInChI=1S/C11H8INO2/c1-7(14)15-11-3-2-10(12)8-4-5-13-6-9(8)11/h2-6H,1H3
InChIKeyUGJWCRXARLXZDE-UHFFFAOYSA-N
MW313.09 g/mol
LogP2.76
Rot. Bonds1

About (5-iodoisoquinolin-8-yl) acetate

(5-iodoisoquinolin-8-yl) acetate (PubChem CID 91621546) has the molecular formula C11H8INO2 and a molecular weight of 313.09 g/mol. Its IUPAC name is (5-iodoisoquinolin-8-yl) acetate.

Molecular Properties

Compound Name(5-iodoisoquinolin-8-yl) acetate
PubChem CID91621546
Molecular FormulaC11H8INO2
Molecular Weight313.09 g/mol
Exact Mass312.96
IUPAC Name(5-iodoisoquinolin-8-yl) acetate
SMILESCC(=O)Oc1ccc(I)c2ccncc12
InChIInChI=1S/C11H8INO2/c1-7(14)15-11-3-2-10(12)8-4-5-13-6-9(8)11/h2-6H,1H3
InChIKeyUGJWCRXARLXZDE-UHFFFAOYSA-N
XLogP2.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-iodoisoquinolin-8-yl) acetate 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-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
(5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate
CID 12617470
(8-acetyloxyquinoxalin-5-yl) acetate
CID 119081746
(6,7-diiodo-1H-indol-3-yl) acetate
CID 150928331
pyrrolo[1,2-a]pyrazin-8-yl acetate;dihydrochloride
CID 175270706
[4-(2-trimethylsilylethynyl)-3-pyridinyl] acetate
CID 175899348
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
6-methoxyisoquinoline-5-carboxamide
CID 82573912
(6-chloro-4-iodo-3-pyridinyl) acetate
CID 58764257
2-acetyloxy-5-pyridin-3-ylbenzoic acid
CID 66990214
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
[2-(2-iodophenyl)phenyl] acetate
CID 134890357

Frequently Asked Questions

What is the IUPAC name of (5-iodoisoquinolin-8-yl) acetate?
The IUPAC name of (5-iodoisoquinolin-8-yl) acetate (CID 91621546) is (5-iodoisoquinolin-8-yl) acetate.
What is the SMILES notation for (5-iodoisoquinolin-8-yl) acetate?
The canonical SMILES for (5-iodoisoquinolin-8-yl) acetate is CC(=O)Oc1ccc(I)c2ccncc12.
What is the InChIKey of (5-iodoisoquinolin-8-yl) acetate?
The InChIKey is UGJWCRXARLXZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO2/c1-7(14)15-11-3-2-10(12)8-4-5-13-6-9(8)11/h2-6H,1H3.
What are the key properties of (5-iodoisoquinolin-8-yl) acetate?
(5-iodoisoquinolin-8-yl) acetate has a molecular weight of 313.09 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodoisoquinolin-8-yl) acetate is sourced from PubChem (CID 91621546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).