2-[(4-iodophenyl)methyl]propanedinitrile

C10H7IN2 — CID 89255539

IUPAC2-[(4-iodophenyl)methyl]propanedinitrile
SMILESN#CC(C#N)Cc1ccc(I)cc1
InChIInChI=1S/C10H7IN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9H,5H2
InChIKeyKBAXMZXQZLMPSW-UHFFFAOYSA-N
MW282.08 g/mol
LogP2.50
Rot. Bonds2

About 2-[(4-iodophenyl)methyl]propanedinitrile

2-[(4-iodophenyl)methyl]propanedinitrile (PubChem CID 89255539) has the molecular formula C10H7IN2 and a molecular weight of 282.08 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-iodophenyl)methyl]propanedinitrile
PubChem CID89255539
Molecular FormulaC10H7IN2
Molecular Weight282.08 g/mol
Exact Mass281.97
IUPAC Name2-[(4-iodophenyl)methyl]propanedinitrile
SMILESN#CC(C#N)Cc1ccc(I)cc1
InChIInChI=1S/C10H7IN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9H,5H2
InChIKeyKBAXMZXQZLMPSW-UHFFFAOYSA-N
XLogP2.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-iodophenyl)propanenitrile
CID 67269267
2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile
CID 174965029
2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
CID 22234991
1-(fluoromethyl)-4-iodobenzene
CID 18622345
1,2-bis(4-iodophenyl)ethanamine
CID 115863933
2-[[2-(2,2-dicyanoethyl)phenyl]methyl]propanedinitrile
CID 102329696
[(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium
CID 6919054
(2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine
CID 6603875
2-deuterio-1-iodo-4-(2-methylpropyl)benzene
CID 175696427
1-(4-fluorophenyl)-3-(4-iodophenyl)propan-2-ol
CID 65477274
(2S)-2-(4-iodophenyl)propanenitrile
CID 135394754
1-(4-iodophenyl)-3-pyridin-4-ylpropan-2-amine
CID 65476489

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-iodophenyl)methyl]propanedinitrile (CID 89255539) is 2-[(4-iodophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-iodophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-iodophenyl)methyl]propanedinitrile is N#CC(C#N)Cc1ccc(I)cc1.
What is the InChIKey of 2-[(4-iodophenyl)methyl]propanedinitrile?
The InChIKey is KBAXMZXQZLMPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9H,5H2.
What are the key properties of 2-[(4-iodophenyl)methyl]propanedinitrile?
2-[(4-iodophenyl)methyl]propanedinitrile has a molecular weight of 282.08 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methyl]propanedinitrile is sourced from PubChem (CID 89255539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).