2-acetyl-4-formyl-5-methylbenzonitrile

C11H9NO2 — CID 171016667

IUPAC2-acetyl-4-formyl-5-methylbenzonitrile
SMILESCC(=O)c1cc(C=O)c(C)cc1C#N
InChIInChI=1S/C11H9NO2/c1-7-3-9(5-12)11(8(2)14)4-10(7)6-13/h3-4,6H,1-2H3
InChIKeyXNYSWQUCBCHHGL-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.88
Rot. Bonds2

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

2-acetyl-4-formyl-5-methylbenzonitrile (PubChem CID 171016667) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-acetyl-4-formyl-5-methylbenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-formyl-5-methylbenzonitrile
PubChem CID171016667
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-acetyl-4-formyl-5-methylbenzonitrile
SMILESCC(=O)c1cc(C=O)c(C)cc1C#N
InChIInChI=1S/C11H9NO2/c1-7-3-9(5-12)11(8(2)14)4-10(7)6-13/h3-4,6H,1-2H3
InChIKeyXNYSWQUCBCHHGL-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

5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
5-acetyl-4-fluoro-2-methylbenzaldehyde
CID 171010251
3-acetyl-5-formyl-2-methylbenzonitrile
CID 171016082
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
5-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171022024

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-formyl-5-methylbenzonitrile?
The IUPAC name of 2-acetyl-4-formyl-5-methylbenzonitrile (CID 171016667) is 2-acetyl-4-formyl-5-methylbenzonitrile.
What is the SMILES notation for 2-acetyl-4-formyl-5-methylbenzonitrile?
The canonical SMILES for 2-acetyl-4-formyl-5-methylbenzonitrile is CC(=O)c1cc(C=O)c(C)cc1C#N.
What is the InChIKey of 2-acetyl-4-formyl-5-methylbenzonitrile?
The InChIKey is XNYSWQUCBCHHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-7-3-9(5-12)11(8(2)14)4-10(7)6-13/h3-4,6H,1-2H3.
What are the key properties of 2-acetyl-4-formyl-5-methylbenzonitrile?
2-acetyl-4-formyl-5-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 2-acetyl-4-formyl-5-methylbenzonitrile is sourced from PubChem (CID 171016667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).