7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one

C12H14INO — CID 79787698

IUPAC7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1CCc2ccc(I)cc2C1=O
InChIInChI=1S/C12H14INO/c1-2-6-14-7-5-9-3-4-10(13)8-11(9)12(14)15/h3-4,8H,2,5-7H2,1H3
InChIKeySPZDYBMBNYMDSH-UHFFFAOYSA-N
MW315.15 g/mol
LogP2.70
Rot. Bonds2

About 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one

7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one (PubChem CID 79787698) has the molecular formula C12H14INO and a molecular weight of 315.15 g/mol. Its IUPAC name is 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one
PubChem CID79787698
Molecular FormulaC12H14INO
Molecular Weight315.15 g/mol
Exact Mass315.01
IUPAC Name7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1CCc2ccc(I)cc2C1=O
InChIInChI=1S/C12H14INO/c1-2-6-14-7-5-9-3-4-10(13)8-11(9)12(14)15/h3-4,8H,2,5-7H2,1H3
InChIKeySPZDYBMBNYMDSH-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 52.70
H-Bond Donors ≤ 50
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 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one (CID 79787698) is 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one is CCCN1CCc2ccc(I)cc2C1=O.
What is the InChIKey of 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SPZDYBMBNYMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO/c1-2-6-14-7-5-9-3-4-10(13)8-11(9)12(14)15/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one?
7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 315.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 79787698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).