2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one

C15H16INO3 — CID 67203841

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one
SMILESCC1(C)OCC(Cn2ccc3c(I)cccc3c2=O)O1
InChIInChI=1S/C15H16INO3/c1-15(2)19-9-10(20-15)8-17-7-6-11-12(14(17)18)4-3-5-13(11)16/h3-7,10H,8-9H2,1-2H3
InChIKeyHQMZSKWRYVVKKN-UHFFFAOYSA-N
MW385.20 g/mol
LogP2.76
Rot. Bonds2

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one (PubChem CID 67203841) has the molecular formula C15H16INO3 and a molecular weight of 385.20 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one
PubChem CID67203841
Molecular FormulaC15H16INO3
Molecular Weight385.20 g/mol
Exact Mass385.02
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one
SMILESCC1(C)OCC(Cn2ccc3c(I)cccc3c2=O)O1
InChIInChI=1S/C15H16INO3/c1-15(2)19-9-10(20-15)8-17-7-6-11-12(14(17)18)4-3-5-13(11)16/h3-7,10H,8-9H2,1-2H3
InChIKeyHQMZSKWRYVVKKN-UHFFFAOYSA-N
XLogP2.76
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one (CID 67203841) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one is CC1(C)OCC(Cn2ccc3c(I)cccc3c2=O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one?
The InChIKey is HQMZSKWRYVVKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO3/c1-15(2)19-9-10(20-15)8-17-7-6-11-12(14(17)18)4-3-5-13(11)16/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one has a molecular weight of 385.20 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one is sourced from PubChem (CID 67203841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).