3-[2-(2-iodophenoxy)acetyl]benzonitrile

C15H10INO2 — CID 166021425

IUPAC3-[2-(2-iodophenoxy)acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)COc2ccccc2I)c1
InChIInChI=1S/C15H10INO2/c16-13-6-1-2-7-15(13)19-10-14(18)12-5-3-4-11(8-12)9-17/h1-8H,10H2
InChIKeyBPVTUMNXEZISTD-UHFFFAOYSA-N
MW363.15 g/mol
LogP3.42
Rot. Bonds4

About 3-[2-(2-iodophenoxy)acetyl]benzonitrile

3-[2-(2-iodophenoxy)acetyl]benzonitrile (PubChem CID 166021425) has the molecular formula C15H10INO2 and a molecular weight of 363.15 g/mol. Its IUPAC name is 3-[2-(2-iodophenoxy)acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-iodophenoxy)acetyl]benzonitrile
PubChem CID166021425
Molecular FormulaC15H10INO2
Molecular Weight363.15 g/mol
Exact Mass362.98
IUPAC Name3-[2-(2-iodophenoxy)acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)COc2ccccc2I)c1
InChIInChI=1S/C15H10INO2/c16-13-6-1-2-7-15(13)19-10-14(18)12-5-3-4-11(8-12)9-17/h1-8H,10H2
InChIKeyBPVTUMNXEZISTD-UHFFFAOYSA-N
XLogP3.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
CID 60624033
3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760387
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
4-[2-(3-chlorophenyl)-2-oxoethoxy]-3-fluorobenzonitrile
CID 103793495
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-cyano-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 8696563
3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 8676993
3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]benzonitrile
CID 69026897

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-iodophenoxy)acetyl]benzonitrile?
The IUPAC name of 3-[2-(2-iodophenoxy)acetyl]benzonitrile (CID 166021425) is 3-[2-(2-iodophenoxy)acetyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-iodophenoxy)acetyl]benzonitrile?
The canonical SMILES for 3-[2-(2-iodophenoxy)acetyl]benzonitrile is N#Cc1cccc(C(=O)COc2ccccc2I)c1.
What is the InChIKey of 3-[2-(2-iodophenoxy)acetyl]benzonitrile?
The InChIKey is BPVTUMNXEZISTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO2/c16-13-6-1-2-7-15(13)19-10-14(18)12-5-3-4-11(8-12)9-17/h1-8H,10H2.
What are the key properties of 3-[2-(2-iodophenoxy)acetyl]benzonitrile?
3-[2-(2-iodophenoxy)acetyl]benzonitrile has a molecular weight of 363.15 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-iodophenoxy)acetyl]benzonitrile is sourced from PubChem (CID 166021425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).