2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile

C12H13NO2 — CID 82112546

IUPAC2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile
SMILESCCc1cc(C(C#N)C=O)ccc1OC
InChIInChI=1S/C12H13NO2/c1-3-9-6-10(11(7-13)8-14)4-5-12(9)15-2/h4-6,8,11H,3H2,1-2H3
InChIKeyKTSMIFKFXSWAIO-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.06
Rot. Bonds4

About 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile

2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 82112546) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile
PubChem CID82112546
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile
SMILESCCc1cc(C(C#N)C=O)ccc1OC
InChIInChI=1S/C12H13NO2/c1-3-9-6-10(11(7-13)8-14)4-5-12(9)15-2/h4-6,8,11H,3H2,1-2H3
InChIKeyKTSMIFKFXSWAIO-UHFFFAOYSA-N
XLogP2.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile 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

4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile
CID 82112548
4-(dimethylamino)-2-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 112508618
2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756
2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile
CID 82137906
1-(3-ethyl-4-methoxyphenyl)ethanol
CID 83529963
2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 10352196
1-(3-ethyl-4-methoxyphenyl)ethane-1,2-diol
CID 82281977
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile (CID 82112546) is 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile is CCc1cc(C(C#N)C=O)ccc1OC.
What is the InChIKey of 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is KTSMIFKFXSWAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9-6-10(11(7-13)8-14)4-5-12(9)15-2/h4-6,8,11H,3H2,1-2H3.
What are the key properties of 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile?
2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 203.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 82112546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).