5-iodo-2-methylisoquinolin-1-one

C10H8INO — CID 70267311

IUPAC5-iodo-2-methylisoquinolin-1-one
SMILESCn1ccc2c(I)cccc2c1=O
InChIInChI=1S/C10H8INO/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3
InChIKeyUVVLDBCHYBYLDW-UHFFFAOYSA-N
MW285.08 g/mol
LogP2.14
Rot. Bonds

About 5-iodo-2-methylisoquinolin-1-one

5-iodo-2-methylisoquinolin-1-one (PubChem CID 70267311) has the molecular formula C10H8INO and a molecular weight of 285.08 g/mol. Its IUPAC name is 5-iodo-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name5-iodo-2-methylisoquinolin-1-one
PubChem CID70267311
Molecular FormulaC10H8INO
Molecular Weight285.08 g/mol
Exact Mass284.97
IUPAC Name5-iodo-2-methylisoquinolin-1-one
SMILESCn1ccc2c(I)cccc2c1=O
InChIInChI=1S/C10H8INO/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3
InChIKeyUVVLDBCHYBYLDW-UHFFFAOYSA-N
XLogP2.14
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methylisoquinolin-1-one?
The IUPAC name of 5-iodo-2-methylisoquinolin-1-one (CID 70267311) is 5-iodo-2-methylisoquinolin-1-one.
What is the SMILES notation for 5-iodo-2-methylisoquinolin-1-one?
The canonical SMILES for 5-iodo-2-methylisoquinolin-1-one is Cn1ccc2c(I)cccc2c1=O.
What is the InChIKey of 5-iodo-2-methylisoquinolin-1-one?
The InChIKey is UVVLDBCHYBYLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3.
What are the key properties of 5-iodo-2-methylisoquinolin-1-one?
5-iodo-2-methylisoquinolin-1-one has a molecular weight of 285.08 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methylisoquinolin-1-one is sourced from PubChem (CID 70267311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).