2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile

C16H10INO3 — CID 43157156

IUPAC2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cccc(I)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10INO3/c17-12-3-1-2-11(6-12)16(19)13(8-18)10-4-5-14-15(7-10)21-9-20-14/h1-7,13H,9H2
InChIKeyUHNAXOASBPIWBU-UHFFFAOYSA-N
MW391.16 g/mol
LogP3.51
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile

2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile (PubChem CID 43157156) has the molecular formula C16H10INO3 and a molecular weight of 391.16 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
PubChem CID43157156
Molecular FormulaC16H10INO3
Molecular Weight391.16 g/mol
Exact Mass390.97
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cccc(I)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10INO3/c17-12-3-1-2-11(6-12)16(19)13(8-18)10-4-5-14-15(7-10)21-9-20-14/h1-7,13H,9H2
InChIKeyUHNAXOASBPIWBU-UHFFFAOYSA-N
XLogP3.51
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.16
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690
2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334699
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523896
2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
CID 43334685
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477474
2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
CID 55031918
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108196
2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519579
3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile
CID 166220792
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile (CID 43157156) is 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cccc(I)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile?
The InChIKey is UHNAXOASBPIWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10INO3/c17-12-3-1-2-11(6-12)16(19)13(8-18)10-4-5-14-15(7-10)21-9-20-14/h1-7,13H,9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile?
2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile has a molecular weight of 391.16 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43157156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).