4-chloro-4-iodobutanenitrile

C4H5ClIN — CID 19927212

IUPAC4-chloro-4-iodobutanenitrile
SMILESN#CCCC(Cl)I
InChIInChI=1S/C4H5ClIN/c5-4(6)2-1-3-7/h4H,1-2H2
InChIKeyKRXCVSJIDYQQDY-UHFFFAOYSA-N
MW229.45 g/mol
LogP2.29
Rot. Bonds2

About 4-chloro-4-iodobutanenitrile

4-chloro-4-iodobutanenitrile (PubChem CID 19927212) has the molecular formula C4H5ClIN and a molecular weight of 229.45 g/mol. Its IUPAC name is 4-chloro-4-iodobutanenitrile.

Molecular Properties

Compound Name4-chloro-4-iodobutanenitrile
PubChem CID19927212
Molecular FormulaC4H5ClIN
Molecular Weight229.45 g/mol
Exact Mass228.92
IUPAC Name4-chloro-4-iodobutanenitrile
SMILESN#CCCC(Cl)I
InChIInChI=1S/C4H5ClIN/c5-4(6)2-1-3-7/h4H,1-2H2
InChIKeyKRXCVSJIDYQQDY-UHFFFAOYSA-N
XLogP2.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.45
LogP ≤ 52.29
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-chlorohex-5-enenitrile
CID 119097357
4-methylheptanedinitrile
CID 12673956
5,5-dichloro-4-silyloxypentanenitrile
CID 173033689
(4R)-5,5,5-trifluoro-4-hydroxypentanenitrile
CID 10725545
undecane-1,3,6,9,11-pentacarbonitrile
CID 170446650
4-iodo-4-phenylbutanenitrile
CID 57240454
(2S)-2-hydroxypentanedinitrile
CID 98062050
2-cyanoethyl(triethyl)phosphanium
CID 4524375
4,5,5-trifluoropentanenitrile
CID 84762482
4-amino-4-hydroxybutanenitrile
CID 88688773
henicosanedinitrile
CID 87345062
dodecane-1,3,6,9,12-pentacarbonitrile
CID 170446647

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-iodobutanenitrile?
The IUPAC name of 4-chloro-4-iodobutanenitrile (CID 19927212) is 4-chloro-4-iodobutanenitrile.
What is the SMILES notation for 4-chloro-4-iodobutanenitrile?
The canonical SMILES for 4-chloro-4-iodobutanenitrile is N#CCCC(Cl)I.
What is the InChIKey of 4-chloro-4-iodobutanenitrile?
The InChIKey is KRXCVSJIDYQQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClIN/c5-4(6)2-1-3-7/h4H,1-2H2.
What are the key properties of 4-chloro-4-iodobutanenitrile?
4-chloro-4-iodobutanenitrile has a molecular weight of 229.45 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-iodobutanenitrile is sourced from PubChem (CID 19927212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).