7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one

C12H12INO3 — CID 59620305

IUPAC7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(OCI)c(CO)cc2c1=O
InChIInChI=1S/C12H12INO3/c1-14-3-2-8-5-11(17-7-13)9(6-15)4-10(8)12(14)16/h2-5,15H,6-7H2,1H3
InChIKeyLDSAUVBTODPDAB-UHFFFAOYSA-N
MW345.14 g/mol
LogP1.80
Rot. Bonds3

About 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one

7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one (PubChem CID 59620305) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one
PubChem CID59620305
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Name7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(OCI)c(CO)cc2c1=O
InChIInChI=1S/C12H12INO3/c1-14-3-2-8-5-11(17-7-13)9(6-15)4-10(8)12(14)16/h2-5,15H,6-7H2,1H3
InChIKeyLDSAUVBTODPDAB-UHFFFAOYSA-N
XLogP1.80
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one?
The IUPAC name of 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one (CID 59620305) is 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one?
The canonical SMILES for 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one is Cn1ccc2cc(OCI)c(CO)cc2c1=O.
What is the InChIKey of 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one?
The InChIKey is LDSAUVBTODPDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c1-14-3-2-8-5-11(17-7-13)9(6-15)4-10(8)12(14)16/h2-5,15H,6-7H2,1H3.
What are the key properties of 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one?
7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one has a molecular weight of 345.14 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-6-(iodomethoxy)-2-methylisoquinolin-1-one is sourced from PubChem (CID 59620305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).