4-iodo-4-phenylbutanenitrile

C10H10IN — CID 57240454

IUPAC4-iodo-4-phenylbutanenitrile
SMILESN#CCCC(I)c1ccccc1
InChIInChI=1S/C10H10IN/c11-10(7-4-8-12)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7H2
InChIKeyINQWHMLJEDVARS-UHFFFAOYSA-N
MW271.10 g/mol
LogP3.47
Rot. Bonds3

About 4-iodo-4-phenylbutanenitrile

4-iodo-4-phenylbutanenitrile (PubChem CID 57240454) has the molecular formula C10H10IN and a molecular weight of 271.10 g/mol. Its IUPAC name is 4-iodo-4-phenylbutanenitrile.

Molecular Properties

Compound Name4-iodo-4-phenylbutanenitrile
PubChem CID57240454
Molecular FormulaC10H10IN
Molecular Weight271.10 g/mol
Exact Mass270.99
IUPAC Name4-iodo-4-phenylbutanenitrile
SMILESN#CCCC(I)c1ccccc1
InChIInChI=1S/C10H10IN/c11-10(7-4-8-12)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7H2
InChIKeyINQWHMLJEDVARS-UHFFFAOYSA-N
XLogP3.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-4-phenylbutanenitrile
CID 116910022
4-azido-4-phenylbutanenitrile
CID 150477544
4-(dimethylamino)-5,5-diphenylpentanenitrile
CID 70588560
7-methyl-4-phenylnonanenitrile
CID 155426890
(4R)-4-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 11833125
3-[[(1R,2S)-2-(2-cyanoethylamino)-1,2-diphenylethyl]amino]propanenitrile
CID 58650644
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
2-[(3-cyano-1-phenylpropyl)amino]propanoic acid
CID 19096755
(5R)-5,7-diphenylhept-6-ynenitrile
CID 138911214
4-phenyl-4-quinoxalin-6-ylbutanenitrile
CID 140665023
4-(2H-indazol-3-yl)-4-phenylbutanenitrile
CID 123384854
(4R)-4-hydroxy-6-phenylhexanenitrile
CID 15648925

Frequently Asked Questions

What is the IUPAC name of 4-iodo-4-phenylbutanenitrile?
The IUPAC name of 4-iodo-4-phenylbutanenitrile (CID 57240454) is 4-iodo-4-phenylbutanenitrile.
What is the SMILES notation for 4-iodo-4-phenylbutanenitrile?
The canonical SMILES for 4-iodo-4-phenylbutanenitrile is N#CCCC(I)c1ccccc1.
What is the InChIKey of 4-iodo-4-phenylbutanenitrile?
The InChIKey is INQWHMLJEDVARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN/c11-10(7-4-8-12)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7H2.
What are the key properties of 4-iodo-4-phenylbutanenitrile?
4-iodo-4-phenylbutanenitrile has a molecular weight of 271.10 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-4-phenylbutanenitrile is sourced from PubChem (CID 57240454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).