3-(2-cyanoethoxy)-5-methoxybenzonitrile

C11H10N2O2 — CID 103566780

IUPAC3-(2-cyanoethoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCCC#N)c1
InChIInChI=1S/C11H10N2O2/c1-14-10-5-9(8-13)6-11(7-10)15-4-2-3-12/h5-7H,2,4H2,1H3
InChIKeyBWJXRKYPPZFMQZ-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.86
Rot. Bonds4

About 3-(2-cyanoethoxy)-5-methoxybenzonitrile

3-(2-cyanoethoxy)-5-methoxybenzonitrile (PubChem CID 103566780) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(2-cyanoethoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-cyanoethoxy)-5-methoxybenzonitrile
PubChem CID103566780
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-(2-cyanoethoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCCC#N)c1
InChIInChI=1S/C11H10N2O2/c1-14-10-5-9(8-13)6-11(7-10)15-4-2-3-12/h5-7H,2,4H2,1H3
InChIKeyBWJXRKYPPZFMQZ-UHFFFAOYSA-N
XLogP1.86
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-cyanoethoxy)-5-methoxybenzonitrile 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

5-(3,5-dimethoxyphenoxy)pentanenitrile
CID 55025373
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
2-(3-cyano-5-methoxyphenoxy)ethanesulfonamide
CID 103568365
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047
3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile
CID 103568381
3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile
CID 103566552

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(2-cyanoethoxy)-5-methoxybenzonitrile (CID 103566780) is 3-(2-cyanoethoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(2-cyanoethoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(2-cyanoethoxy)-5-methoxybenzonitrile is COc1cc(C#N)cc(OCCC#N)c1.
What is the InChIKey of 3-(2-cyanoethoxy)-5-methoxybenzonitrile?
The InChIKey is BWJXRKYPPZFMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-14-10-5-9(8-13)6-11(7-10)15-4-2-3-12/h5-7H,2,4H2,1H3.
What are the key properties of 3-(2-cyanoethoxy)-5-methoxybenzonitrile?
3-(2-cyanoethoxy)-5-methoxybenzonitrile has a molecular weight of 202.21 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 103566780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).