6-iodo-2,4-dihydro-1H-isoquinolin-3-one

C9H8INO — CID 143496799

IUPAC6-iodo-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2cc(I)ccc2CN1
InChIInChI=1S/C9H8INO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-3H,4-5H2,(H,11,12)
InChIKeyFYDYBNKDBQCFCA-UHFFFAOYSA-N
MW273.07 g/mol
LogP1.46
Rot. Bonds

About 6-iodo-2,4-dihydro-1H-isoquinolin-3-one

6-iodo-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 143496799) has the molecular formula C9H8INO and a molecular weight of 273.07 g/mol. Its IUPAC name is 6-iodo-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name6-iodo-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID143496799
Molecular FormulaC9H8INO
Molecular Weight273.07 g/mol
Exact Mass272.97
IUPAC Name6-iodo-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2cc(I)ccc2CN1
InChIInChI=1S/C9H8INO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-3H,4-5H2,(H,11,12)
InChIKeyFYDYBNKDBQCFCA-UHFFFAOYSA-N
XLogP1.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 6-iodo-2,4-dihydro-1H-isoquinolin-3-one (CID 143496799) is 6-iodo-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 6-iodo-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 6-iodo-2,4-dihydro-1H-isoquinolin-3-one is O=C1Cc2cc(I)ccc2CN1.
What is the InChIKey of 6-iodo-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is FYDYBNKDBQCFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-3H,4-5H2,(H,11,12).
What are the key properties of 6-iodo-2,4-dihydro-1H-isoquinolin-3-one?
6-iodo-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 273.07 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 143496799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).