4-acetyl-5-ethyl-2-formylbenzonitrile

C12H11NO2 — CID 171031097

IUPAC4-acetyl-5-ethyl-2-formylbenzonitrile
SMILESCCc1cc(C#N)c(C=O)cc1C(C)=O
InChIInChI=1S/C12H11NO2/c1-3-9-4-10(6-13)11(7-14)5-12(9)8(2)15/h4-5,7H,3H2,1-2H3
InChIKeyONQXRAUBVKGFBD-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.14
Rot. Bonds3

About 4-acetyl-5-ethyl-2-formylbenzonitrile

4-acetyl-5-ethyl-2-formylbenzonitrile (PubChem CID 171031097) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-acetyl-5-ethyl-2-formylbenzonitrile.

Molecular Properties

Compound Name4-acetyl-5-ethyl-2-formylbenzonitrile
PubChem CID171031097
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-acetyl-5-ethyl-2-formylbenzonitrile
SMILESCCc1cc(C#N)c(C=O)cc1C(C)=O
InChIInChI=1S/C12H11NO2/c1-3-9-4-10(6-13)11(7-14)5-12(9)8(2)15/h4-5,7H,3H2,1-2H3
InChIKeyONQXRAUBVKGFBD-UHFFFAOYSA-N
XLogP2.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
2-cyano-4-ethyl-5-formylbenzoic acid
CID 119000282
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
2-(5-cyano-4-ethyl-2-formylphenyl)acetic acid
CID 134615313
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
2-acetyl-5-ethyl-3-formylbenzonitrile
CID 171031089
methyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134613935
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-ethyl-2-formylbenzonitrile?
The IUPAC name of 4-acetyl-5-ethyl-2-formylbenzonitrile (CID 171031097) is 4-acetyl-5-ethyl-2-formylbenzonitrile.
What is the SMILES notation for 4-acetyl-5-ethyl-2-formylbenzonitrile?
The canonical SMILES for 4-acetyl-5-ethyl-2-formylbenzonitrile is CCc1cc(C#N)c(C=O)cc1C(C)=O.
What is the InChIKey of 4-acetyl-5-ethyl-2-formylbenzonitrile?
The InChIKey is ONQXRAUBVKGFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-3-9-4-10(6-13)11(7-14)5-12(9)8(2)15/h4-5,7H,3H2,1-2H3.
What are the key properties of 4-acetyl-5-ethyl-2-formylbenzonitrile?
4-acetyl-5-ethyl-2-formylbenzonitrile has a molecular weight of 201.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-ethyl-2-formylbenzonitrile is sourced from PubChem (CID 171031097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).