2-(3-chloro-2-iodophenyl)propanenitrile

C9H7ClIN — CID 122656408

IUPAC2-(3-chloro-2-iodophenyl)propanenitrile
SMILESCC(C#N)c1cccc(Cl)c1I
InChIInChI=1S/C9H7ClIN/c1-6(5-12)7-3-2-4-8(10)9(7)11/h2-4,6H,1H3
InChIKeyDEHLESOKDIRZTL-UHFFFAOYSA-N
MW291.52 g/mol
LogP3.57
Rot. Bonds1

About 2-(3-chloro-2-iodophenyl)propanenitrile

2-(3-chloro-2-iodophenyl)propanenitrile (PubChem CID 122656408) has the molecular formula C9H7ClIN and a molecular weight of 291.52 g/mol. Its IUPAC name is 2-(3-chloro-2-iodophenyl)propanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-iodophenyl)propanenitrile
PubChem CID122656408
Molecular FormulaC9H7ClIN
Molecular Weight291.52 g/mol
Exact Mass290.93
IUPAC Name2-(3-chloro-2-iodophenyl)propanenitrile
SMILESCC(C#N)c1cccc(Cl)c1I
InChIInChI=1S/C9H7ClIN/c1-6(5-12)7-3-2-4-8(10)9(7)11/h2-4,6H,1H3
InChIKeyDEHLESOKDIRZTL-UHFFFAOYSA-N
XLogP3.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
2-(2-iodophenyl)propanenitrile
CID 66855147
2-(2,3-dihydroxyphenyl)propanenitrile
CID 131537955
2-(2,3-diaminophenyl)propanenitrile
CID 23459353
2-[2-(1-cyanoethyl)-3-methylphenyl]propanenitrile
CID 67685054
2-[2-(1-hydroxyethyl)phenyl]propanenitrile
CID 19377147
2-(2-aminophenyl)propanenitrile
CID 20509311
2-(8-chloro-1-methyl-2-oxoquinolin-3-yl)propanenitrile
CID 84632651
2-(3-fluoro-2-hydroxyphenyl)propanenitrile
CID 130135005
2-(4-chloro-2-hydroxy-3-methylphenyl)propanenitrile
CID 130135122
3-(2,3-dichlorophenyl)butanenitrile
CID 83639930
2-(2,3-dichlorophenyl)butanenitrile
CID 89480048

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-iodophenyl)propanenitrile?
The IUPAC name of 2-(3-chloro-2-iodophenyl)propanenitrile (CID 122656408) is 2-(3-chloro-2-iodophenyl)propanenitrile.
What is the SMILES notation for 2-(3-chloro-2-iodophenyl)propanenitrile?
The canonical SMILES for 2-(3-chloro-2-iodophenyl)propanenitrile is CC(C#N)c1cccc(Cl)c1I.
What is the InChIKey of 2-(3-chloro-2-iodophenyl)propanenitrile?
The InChIKey is DEHLESOKDIRZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClIN/c1-6(5-12)7-3-2-4-8(10)9(7)11/h2-4,6H,1H3.
What are the key properties of 2-(3-chloro-2-iodophenyl)propanenitrile?
2-(3-chloro-2-iodophenyl)propanenitrile has a molecular weight of 291.52 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-iodophenyl)propanenitrile is sourced from PubChem (CID 122656408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).