2-(4-iodobenzoyl)propanedinitrile

C10H5IN2O — CID 112732100

IUPAC2-(4-iodobenzoyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1ccc(I)cc1
InChIInChI=1S/C10H5IN2O/c11-9-3-1-7(2-4-9)10(14)8(5-12)6-13/h1-4,8H
InChIKeyTTYSAGRTVPRLQZ-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.14
Rot. Bonds2

About 2-(4-iodobenzoyl)propanedinitrile

2-(4-iodobenzoyl)propanedinitrile (PubChem CID 112732100) has the molecular formula C10H5IN2O and a molecular weight of 296.07 g/mol. Its IUPAC name is 2-(4-iodobenzoyl)propanedinitrile.

Molecular Properties

Compound Name2-(4-iodobenzoyl)propanedinitrile
PubChem CID112732100
Molecular FormulaC10H5IN2O
Molecular Weight296.07 g/mol
Exact Mass295.94
IUPAC Name2-(4-iodobenzoyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1ccc(I)cc1
InChIInChI=1S/C10H5IN2O/c11-9-3-1-7(2-4-9)10(14)8(5-12)6-13/h1-4,8H
InChIKeyTTYSAGRTVPRLQZ-UHFFFAOYSA-N
XLogP2.14
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodobenzoyl)propanedinitrile?
The IUPAC name of 2-(4-iodobenzoyl)propanedinitrile (CID 112732100) is 2-(4-iodobenzoyl)propanedinitrile.
What is the SMILES notation for 2-(4-iodobenzoyl)propanedinitrile?
The canonical SMILES for 2-(4-iodobenzoyl)propanedinitrile is N#CC(C#N)C(=O)c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodobenzoyl)propanedinitrile?
The InChIKey is TTYSAGRTVPRLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5IN2O/c11-9-3-1-7(2-4-9)10(14)8(5-12)6-13/h1-4,8H.
What are the key properties of 2-(4-iodobenzoyl)propanedinitrile?
2-(4-iodobenzoyl)propanedinitrile has a molecular weight of 296.07 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodobenzoyl)propanedinitrile is sourced from PubChem (CID 112732100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).