[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate

C10H7I2NO3 — CID 21115294

IUPAC[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate
SMILESCC(=O)OC(C#N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C10H7I2NO3/c1-5(14)16-9(4-13)6-2-7(11)10(15)8(12)3-6/h2-3,9,15H,1H3
InChIKeyXEOICYOVSDYHBA-UHFFFAOYSA-N
MW442.98 g/mol
LogP2.73
Rot. Bonds2

About [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate

[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate (PubChem CID 21115294) has the molecular formula C10H7I2NO3 and a molecular weight of 442.98 g/mol. Its IUPAC name is [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate.

Molecular Properties

Compound Name[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate
PubChem CID21115294
Molecular FormulaC10H7I2NO3
Molecular Weight442.98 g/mol
Exact Mass442.85
IUPAC Name[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate
SMILESCC(=O)OC(C#N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C10H7I2NO3/c1-5(14)16-9(4-13)6-2-7(11)10(15)8(12)3-6/h2-3,9,15H,1H3
InChIKeyXEOICYOVSDYHBA-UHFFFAOYSA-N
XLogP2.73
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[cyano-(3-methylphenyl)methyl] acetate
CID 12617367
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
[cyano-(2,4,6-trimethylphenyl)methyl] acetate
CID 83534675
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile
CID 169441383
[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate
CID 87298311
2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile
CID 171871551
1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate
CID 101441371
methyl (2R)-2-amino-2-(4-hydroxy-3,5-diiodophenyl)acetate;hydrochloride
CID 171235485
1-(4-cyanophenyl)prop-2-ynyl acetate
CID 85427514
4-[(4-hydroxy-3,5-diiodophenyl)-(4-hydroxyphenyl)methyl]-2,6-diiodophenol
CID 170357941
[(R)-(4-chlorophenyl)-cyanomethyl] methyl carbonate
CID 102420635

Frequently Asked Questions

What is the IUPAC name of [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate?
The IUPAC name of [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate (CID 21115294) is [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate.
What is the SMILES notation for [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate?
The canonical SMILES for [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate is CC(=O)OC(C#N)c1cc(I)c(O)c(I)c1.
What is the InChIKey of [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate?
The InChIKey is XEOICYOVSDYHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7I2NO3/c1-5(14)16-9(4-13)6-2-7(11)10(15)8(12)3-6/h2-3,9,15H,1H3.
What are the key properties of [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate?
[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate has a molecular weight of 442.98 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate is sourced from PubChem (CID 21115294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).