acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate

C16H18INO5 — CID 162322187

IUPACacetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate
SMILESCC(=O)O.CC(=O)OC[C@@H](C)n1ccc2c(I)cccc2c1=O
InChIInChI=1S/C14H14INO3.C2H4O2/c1-9(8-19-10(2)17)16-7-6-11-12(14(16)18)4-3-5-13(11)15;1-2(3)4/h3-7,9H,8H2,1-2H3;1H3,(H,3,4)/t9-;/m1./s1
InChIKeyVFXWUURNDNHLFU-SBSPUUFOSA-N
MW431.23 g/mol
LogP2.82
Rot. Bonds3

About acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate

acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate (PubChem CID 162322187) has the molecular formula C16H18INO5 and a molecular weight of 431.23 g/mol. Its IUPAC name is acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate.

Molecular Properties

Compound Nameacetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate
PubChem CID162322187
Molecular FormulaC16H18INO5
Molecular Weight431.23 g/mol
Exact Mass431.02
IUPAC Nameacetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate
SMILESCC(=O)O.CC(=O)OC[C@@H](C)n1ccc2c(I)cccc2c1=O
InChIInChI=1S/C14H14INO3.C2H4O2/c1-9(8-19-10(2)17)16-7-6-11-12(14(16)18)4-3-5-13(11)15;1-2(3)4/h3-7,9H,8H2,1-2H3;1H3,(H,3,4)/t9-;/m1./s1
InChIKeyVFXWUURNDNHLFU-SBSPUUFOSA-N
XLogP2.82
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-iodo-1-oxoisoquinolin-2-yl)propyl acetate
CID 67203268
[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate
CID 59515825
[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
CID 59515745
2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate
CID 66649146
[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate
CID 59845728
5-iodo-2-methylisoquinolin-1-one
CID 70267311
2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate
CID 66648904
[(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
CID 157212667
2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
CID 69325971
[(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate
CID 59845707
[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate
CID 22812933
2-(4-chloroimidazo[4,5-c]quinolin-1-yl)propyl acetate
CID 14986948

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate?
The IUPAC name of acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate (CID 162322187) is acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate.
What is the SMILES notation for acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate?
The canonical SMILES for acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate is CC(=O)O.CC(=O)OC[C@@H](C)n1ccc2c(I)cccc2c1=O.
What is the InChIKey of acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate?
The InChIKey is VFXWUURNDNHLFU-SBSPUUFOSA-N. The full InChI is InChI=1S/C14H14INO3.C2H4O2/c1-9(8-19-10(2)17)16-7-6-11-12(14(16)18)4-3-5-13(11)15;1-2(3)4/h3-7,9H,8H2,1-2H3;1H3,(H,3,4)/t9-;/m1./s1.
What are the key properties of acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate?
acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate has a molecular weight of 431.23 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate is sourced from PubChem (CID 162322187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).