2-acetyl-5-ethoxy-4-iodobenzonitrile

C11H10INO2 — CID 131546917

IUPAC2-acetyl-5-ethoxy-4-iodobenzonitrile
SMILESCCOc1cc(C#N)c(C(C)=O)cc1I
InChIInChI=1S/C11H10INO2/c1-3-15-11-4-8(6-13)9(7(2)14)5-10(11)12/h4-5H,3H2,1-2H3
InChIKeyJTLKQIHVZBXKJY-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.76
Rot. Bonds3

About 2-acetyl-5-ethoxy-4-iodobenzonitrile

2-acetyl-5-ethoxy-4-iodobenzonitrile (PubChem CID 131546917) has the molecular formula C11H10INO2 and a molecular weight of 315.11 g/mol. Its IUPAC name is 2-acetyl-5-ethoxy-4-iodobenzonitrile.

Molecular Properties

Compound Name2-acetyl-5-ethoxy-4-iodobenzonitrile
PubChem CID131546917
Molecular FormulaC11H10INO2
Molecular Weight315.11 g/mol
Exact Mass314.98
IUPAC Name2-acetyl-5-ethoxy-4-iodobenzonitrile
SMILESCCOc1cc(C#N)c(C(C)=O)cc1I
InChIInChI=1S/C11H10INO2/c1-3-15-11-4-8(6-13)9(7(2)14)5-10(11)12/h4-5H,3H2,1-2H3
InChIKeyJTLKQIHVZBXKJY-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'}

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Related Compounds

3-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131262781
2-chloro-4-ethoxy-5-iodobenzonitrile
CID 135397192
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
1-(2-ethoxy-5-iodo-4-nitrophenyl)ethanone
CID 171033703
5-acetyl-2-ethyl-4-iodobenzonitrile
CID 131565810
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025
3-acetyl-2-ethoxy-5-formylbenzonitrile
CID 171031026
ethyl 2-cyano-4-iodo-5-methoxybenzoate
CID 134643414
1-(4-ethoxy-5-fluoro-2-iodophenyl)ethanone
CID 131310764
3-acetyl-5-ethoxy-4-ethylbenzonitrile
CID 171031016
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
3-acetyl-5-ethoxy-2-fluorobenzonitrile
CID 131536022

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-ethoxy-4-iodobenzonitrile?
The IUPAC name of 2-acetyl-5-ethoxy-4-iodobenzonitrile (CID 131546917) is 2-acetyl-5-ethoxy-4-iodobenzonitrile.
What is the SMILES notation for 2-acetyl-5-ethoxy-4-iodobenzonitrile?
The canonical SMILES for 2-acetyl-5-ethoxy-4-iodobenzonitrile is CCOc1cc(C#N)c(C(C)=O)cc1I.
What is the InChIKey of 2-acetyl-5-ethoxy-4-iodobenzonitrile?
The InChIKey is JTLKQIHVZBXKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO2/c1-3-15-11-4-8(6-13)9(7(2)14)5-10(11)12/h4-5H,3H2,1-2H3.
What are the key properties of 2-acetyl-5-ethoxy-4-iodobenzonitrile?
2-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 2-acetyl-5-ethoxy-4-iodobenzonitrile is sourced from PubChem (CID 131546917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).