3-(3-iodophenoxy)propanenitrile

C9H8INO — CID 43087164

IUPAC3-(3-iodophenoxy)propanenitrile
SMILESN#CCCOc1cccc(I)c1
InChIInChI=1S/C9H8INO/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-4,7H,2,6H2
InChIKeyDTGBEMWKSDVTDW-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.58
Rot. Bonds3

About 3-(3-iodophenoxy)propanenitrile

3-(3-iodophenoxy)propanenitrile (PubChem CID 43087164) has the molecular formula C9H8INO and a molecular weight of 273.07 g/mol. Its IUPAC name is 3-(3-iodophenoxy)propanenitrile.

Molecular Properties

Compound Name3-(3-iodophenoxy)propanenitrile
PubChem CID43087164
Molecular FormulaC9H8INO
Molecular Weight273.07 g/mol
Exact Mass272.97
IUPAC Name3-(3-iodophenoxy)propanenitrile
SMILESN#CCCOc1cccc(I)c1
InChIInChI=1S/C9H8INO/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-4,7H,2,6H2
InChIKeyDTGBEMWKSDVTDW-UHFFFAOYSA-N
XLogP2.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
4-(3-iodophenoxy)butan-2-one
CID 62031790
3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid
CID 161047261
3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile
CID 63514562
4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile
CID 24704400
3-pent-3-ynoxybenzonitrile
CID 104743889
1-iodo-3-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103179889
2-(3-iodophenoxy)acetaldehyde
CID 54101837
1-(6-azidohexoxy)-3-iodobenzene
CID 163304387
3-(3,5-difluorophenoxy)propanenitrile
CID 62784661
4-fluoro-2-[(3-iodophenoxy)methyl]benzonitrile
CID 114014305

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodophenoxy)propanenitrile?
The IUPAC name of 3-(3-iodophenoxy)propanenitrile (CID 43087164) is 3-(3-iodophenoxy)propanenitrile.
What is the SMILES notation for 3-(3-iodophenoxy)propanenitrile?
The canonical SMILES for 3-(3-iodophenoxy)propanenitrile is N#CCCOc1cccc(I)c1.
What is the InChIKey of 3-(3-iodophenoxy)propanenitrile?
The InChIKey is DTGBEMWKSDVTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-4,7H,2,6H2.
What are the key properties of 3-(3-iodophenoxy)propanenitrile?
3-(3-iodophenoxy)propanenitrile has a molecular weight of 273.07 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenoxy)propanenitrile is sourced from PubChem (CID 43087164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).