5-acetyl-2-ethyl-4-iodobenzonitrile

C11H10INO — CID 131565810

IUPAC5-acetyl-2-ethyl-4-iodobenzonitrile
SMILESCCc1cc(I)c(C(C)=O)cc1C#N
InChIInChI=1S/C11H10INO/c1-3-8-5-11(12)10(7(2)14)4-9(8)6-13/h4-5H,3H2,1-2H3
InChIKeyJWZVBVCENRBMIX-UHFFFAOYSA-N
MW299.11 g/mol
LogP2.93
Rot. Bonds2

About 5-acetyl-2-ethyl-4-iodobenzonitrile

5-acetyl-2-ethyl-4-iodobenzonitrile (PubChem CID 131565810) has the molecular formula C11H10INO and a molecular weight of 299.11 g/mol. Its IUPAC name is 5-acetyl-2-ethyl-4-iodobenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-ethyl-4-iodobenzonitrile
PubChem CID131565810
Molecular FormulaC11H10INO
Molecular Weight299.11 g/mol
Exact Mass298.98
IUPAC Name5-acetyl-2-ethyl-4-iodobenzonitrile
SMILESCCc1cc(I)c(C(C)=O)cc1C#N
InChIInChI=1S/C11H10INO/c1-3-8-5-11(12)10(7(2)14)4-9(8)6-13/h4-5H,3H2,1-2H3
InChIKeyJWZVBVCENRBMIX-UHFFFAOYSA-N
XLogP2.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
1-[5-(difluoromethyl)-4-ethyl-2-iodophenyl]ethanone
CID 131629712
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
3-acetyl-2-ethylbenzonitrile
CID 91208313
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-ethyl-4-iodobenzonitrile?
The IUPAC name of 5-acetyl-2-ethyl-4-iodobenzonitrile (CID 131565810) is 5-acetyl-2-ethyl-4-iodobenzonitrile.
What is the SMILES notation for 5-acetyl-2-ethyl-4-iodobenzonitrile?
The canonical SMILES for 5-acetyl-2-ethyl-4-iodobenzonitrile is CCc1cc(I)c(C(C)=O)cc1C#N.
What is the InChIKey of 5-acetyl-2-ethyl-4-iodobenzonitrile?
The InChIKey is JWZVBVCENRBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO/c1-3-8-5-11(12)10(7(2)14)4-9(8)6-13/h4-5H,3H2,1-2H3.
What are the key properties of 5-acetyl-2-ethyl-4-iodobenzonitrile?
5-acetyl-2-ethyl-4-iodobenzonitrile has a molecular weight of 299.11 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethyl-4-iodobenzonitrile is sourced from PubChem (CID 131565810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).