3-acetyl-5-ethoxy-4-iodobenzonitrile

C11H10INO2 — CID 131262781

IUPAC3-acetyl-5-ethoxy-4-iodobenzonitrile
SMILESCCOc1cc(C#N)cc(C(C)=O)c1I
InChIInChI=1S/C11H10INO2/c1-3-15-10-5-8(6-13)4-9(7(2)14)11(10)12/h4-5H,3H2,1-2H3
InChIKeyLWIXQJZLJOHLPY-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.76
Rot. Bonds3

About 3-acetyl-5-ethoxy-4-iodobenzonitrile

3-acetyl-5-ethoxy-4-iodobenzonitrile (PubChem CID 131262781) has the molecular formula C11H10INO2 and a molecular weight of 315.11 g/mol. Its IUPAC name is 3-acetyl-5-ethoxy-4-iodobenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-ethoxy-4-iodobenzonitrile
PubChem CID131262781
Molecular FormulaC11H10INO2
Molecular Weight315.11 g/mol
Exact Mass314.98
IUPAC Name3-acetyl-5-ethoxy-4-iodobenzonitrile
SMILESCCOc1cc(C#N)cc(C(C)=O)c1I
InChIInChI=1S/C11H10INO2/c1-3-15-10-5-8(6-13)4-9(7(2)14)11(10)12/h4-5H,3H2,1-2H3
InChIKeyLWIXQJZLJOHLPY-UHFFFAOYSA-N
XLogP2.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-acetyl-5-ethoxy-4-iodobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299
3-acetyl-5-ethoxy-4-ethylbenzonitrile
CID 171031016
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
3-acetyl-5-chloro-4-iodobenzonitrile
CID 171009542
5-cyano-2-ethoxybenzoic acid
CID 51712745
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
1-(2-ethoxy-4-iodophenyl)ethanone
CID 170996658
ethyl 5-cyano-3-fluoro-2-iodobenzoate
CID 131531973
1-(4-ethoxy-3-iodo-2-methylphenyl)ethanone
CID 171012647
1-(3-bromo-4-ethoxy-2-iodophenyl)ethanone
CID 171001298
3-acetyl-4-ethyl-5-hydroxybenzonitrile
CID 131349260

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethoxy-4-iodobenzonitrile?
The IUPAC name of 3-acetyl-5-ethoxy-4-iodobenzonitrile (CID 131262781) is 3-acetyl-5-ethoxy-4-iodobenzonitrile.
What is the SMILES notation for 3-acetyl-5-ethoxy-4-iodobenzonitrile?
The canonical SMILES for 3-acetyl-5-ethoxy-4-iodobenzonitrile is CCOc1cc(C#N)cc(C(C)=O)c1I.
What is the InChIKey of 3-acetyl-5-ethoxy-4-iodobenzonitrile?
The InChIKey is LWIXQJZLJOHLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO2/c1-3-15-10-5-8(6-13)4-9(7(2)14)11(10)12/h4-5H,3H2,1-2H3.
What are the key properties of 3-acetyl-5-ethoxy-4-iodobenzonitrile?
3-acetyl-5-ethoxy-4-iodobenzonitrile has a molecular weight of 315.11 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethoxy-4-iodobenzonitrile is sourced from PubChem (CID 131262781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).