5-acetyl-4-formyl-2-methylbenzonitrile

C11H9NO2 — CID 171016816

IUPAC5-acetyl-4-formyl-2-methylbenzonitrile
SMILESCC(=O)c1cc(C#N)c(C)cc1C=O
InChIInChI=1S/C11H9NO2/c1-7-3-10(6-13)11(8(2)14)4-9(7)5-12/h3-4,6H,1-2H3
InChIKeyICVGIXSFFHPVNZ-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.88
Rot. Bonds2

About 5-acetyl-4-formyl-2-methylbenzonitrile

5-acetyl-4-formyl-2-methylbenzonitrile (PubChem CID 171016816) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 5-acetyl-4-formyl-2-methylbenzonitrile.

Molecular Properties

Compound Name5-acetyl-4-formyl-2-methylbenzonitrile
PubChem CID171016816
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name5-acetyl-4-formyl-2-methylbenzonitrile
SMILESCC(=O)c1cc(C#N)c(C)cc1C=O
InChIInChI=1S/C11H9NO2/c1-7-3-10(6-13)11(8(2)14)4-9(7)5-12/h3-4,6H,1-2H3
InChIKeyICVGIXSFFHPVNZ-UHFFFAOYSA-N
XLogP1.88
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.88
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 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
5-cyano-4-formyl-2-methylbenzoyl chloride
CID 171017520
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
4-fluoro-5-formyl-2-methylbenzonitrile
CID 59370534
3-acetyl-5-formyl-2-methylbenzonitrile
CID 171016082
5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-formyl-2-methylbenzonitrile?
The IUPAC name of 5-acetyl-4-formyl-2-methylbenzonitrile (CID 171016816) is 5-acetyl-4-formyl-2-methylbenzonitrile.
What is the SMILES notation for 5-acetyl-4-formyl-2-methylbenzonitrile?
The canonical SMILES for 5-acetyl-4-formyl-2-methylbenzonitrile is CC(=O)c1cc(C#N)c(C)cc1C=O.
What is the InChIKey of 5-acetyl-4-formyl-2-methylbenzonitrile?
The InChIKey is ICVGIXSFFHPVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-7-3-10(6-13)11(8(2)14)4-9(7)5-12/h3-4,6H,1-2H3.
What are the key properties of 5-acetyl-4-formyl-2-methylbenzonitrile?
5-acetyl-4-formyl-2-methylbenzonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-formyl-2-methylbenzonitrile is sourced from PubChem (CID 171016816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).