3-acetyl-5-formyl-2-methylbenzonitrile

C11H9NO2 — CID 171016082

IUPAC3-acetyl-5-formyl-2-methylbenzonitrile
SMILESCC(=O)c1cc(C=O)cc(C#N)c1C
InChIInChI=1S/C11H9NO2/c1-7-10(5-12)3-9(6-13)4-11(7)8(2)14/h3-4,6H,1-2H3
InChIKeyDDPHTBLJSHPWIN-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.88
Rot. Bonds2

About 3-acetyl-5-formyl-2-methylbenzonitrile

3-acetyl-5-formyl-2-methylbenzonitrile (PubChem CID 171016082) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-acetyl-5-formyl-2-methylbenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-formyl-2-methylbenzonitrile
PubChem CID171016082
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name3-acetyl-5-formyl-2-methylbenzonitrile
SMILESCC(=O)c1cc(C=O)cc(C#N)c1C
InChIInChI=1S/C11H9NO2/c1-7-10(5-12)3-9(6-13)4-11(7)8(2)14/h3-4,6H,1-2H3
InChIKeyDDPHTBLJSHPWIN-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'}

Analyze 3-acetyl-5-formyl-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-2-ethoxy-5-formylbenzonitrile
CID 171031026
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025
3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
2-fluoro-5-formylbenzene-1,3-dicarbonitrile
CID 154726103
3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
CID 171016592
methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
CID 134646853
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-formyl-2-methylbenzonitrile?
The IUPAC name of 3-acetyl-5-formyl-2-methylbenzonitrile (CID 171016082) is 3-acetyl-5-formyl-2-methylbenzonitrile.
What is the SMILES notation for 3-acetyl-5-formyl-2-methylbenzonitrile?
The canonical SMILES for 3-acetyl-5-formyl-2-methylbenzonitrile is CC(=O)c1cc(C=O)cc(C#N)c1C.
What is the InChIKey of 3-acetyl-5-formyl-2-methylbenzonitrile?
The InChIKey is DDPHTBLJSHPWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-7-10(5-12)3-9(6-13)4-11(7)8(2)14/h3-4,6H,1-2H3.
What are the key properties of 3-acetyl-5-formyl-2-methylbenzonitrile?
3-acetyl-5-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 3-acetyl-5-formyl-2-methylbenzonitrile is sourced from PubChem (CID 171016082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).