3-(3-formyl-4-iodophenyl)propanenitrile

C10H8INO — CID 130971826

IUPAC3-(3-formyl-4-iodophenyl)propanenitrile
SMILESN#CCCc1ccc(I)c(C=O)c1
InChIInChI=1S/C10H8INO/c11-10-4-3-8(2-1-5-12)6-9(10)7-13/h3-4,6-7H,1-2H2
InChIKeyLLSAVEGRMWHGJI-UHFFFAOYSA-N
MW285.08 g/mol
LogP2.56
Rot. Bonds3

About 3-(3-formyl-4-iodophenyl)propanenitrile

3-(3-formyl-4-iodophenyl)propanenitrile (PubChem CID 130971826) has the molecular formula C10H8INO and a molecular weight of 285.08 g/mol. Its IUPAC name is 3-(3-formyl-4-iodophenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-formyl-4-iodophenyl)propanenitrile
PubChem CID130971826
Molecular FormulaC10H8INO
Molecular Weight285.08 g/mol
Exact Mass284.97
IUPAC Name3-(3-formyl-4-iodophenyl)propanenitrile
SMILESN#CCCc1ccc(I)c(C=O)c1
InChIInChI=1S/C10H8INO/c11-10-4-3-8(2-1-5-12)6-9(10)7-13/h3-4,6-7H,1-2H2
InChIKeyLLSAVEGRMWHGJI-UHFFFAOYSA-N
XLogP2.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methylbenzaldehyde
CID 12105
4-Cyanobenzaldehyde
CID 66042
Benzoylacetonitrile
CID 64799
Phenylglyoxylonitrile
CID 11953
Benzaldehyde, 3,5-dimethyl-
CID 34225
2-Phenacylpropanedinitrile
CID 569469
3-Acetylbenzonitrile
CID 80222
m-Formylbenzonitrile
CID 90670
2-Cyanobenzaldehyde
CID 101209
3-Benzoylpropionitrile
CID 138465
m-Ethylbenzaldehyde
CID 118623
3-Isopropylbenzaldehyde
CID 520680

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-4-iodophenyl)propanenitrile?
The IUPAC name of 3-(3-formyl-4-iodophenyl)propanenitrile (CID 130971826) is 3-(3-formyl-4-iodophenyl)propanenitrile.
What is the SMILES notation for 3-(3-formyl-4-iodophenyl)propanenitrile?
The canonical SMILES for 3-(3-formyl-4-iodophenyl)propanenitrile is N#CCCc1ccc(I)c(C=O)c1.
What is the InChIKey of 3-(3-formyl-4-iodophenyl)propanenitrile?
The InChIKey is LLSAVEGRMWHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO/c11-10-4-3-8(2-1-5-12)6-9(10)7-13/h3-4,6-7H,1-2H2.
What are the key properties of 3-(3-formyl-4-iodophenyl)propanenitrile?
3-(3-formyl-4-iodophenyl)propanenitrile has a molecular weight of 285.08 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-4-iodophenyl)propanenitrile is sourced from PubChem (CID 130971826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).