3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane

C12H15NO4 — CID 144590041

IUPAC3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane
SMILESCCOC.N#Cc1cc(O)cc(OCC=O)c1
InChIInChI=1S/C9H7NO3.C3H8O/c10-6-7-3-8(12)5-9(4-7)13-2-1-11;1-3-4-2/h1,3-5,12H,2H2;3H2,1-2H3
InChIKeyMYTTXGZZDACJIW-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.49
Rot. Bonds4

About 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane

3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane (PubChem CID 144590041) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane.

Molecular Properties

Compound Name3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane
PubChem CID144590041
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane
SMILESCCOC.N#Cc1cc(O)cc(OCC=O)c1
InChIInChI=1S/C9H7NO3.C3H8O/c10-6-7-3-8(12)5-9(4-7)13-2-1-11;1-3-4-2/h1,3-5,12H,2H2;3H2,1-2H3
InChIKeyMYTTXGZZDACJIW-UHFFFAOYSA-N
XLogP1.49
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane 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-(4-oxobutoxy)benzene-1,3-dicarbonitrile
CID 176714940
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
CID 103567035
3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile
CID 59527411
ethyl 3-(3-cyano-5-methoxyphenoxy)propanoate
CID 103566190
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047
4-ethoxy-3,5-diformylbenzonitrile
CID 171031042
2-(3-cyano-5-methoxyphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 103566935
3-formyl-5-[(4-methoxyphenyl)methoxy]benzonitrile
CID 87548973
3-methoxy-5-(2-methylidenebutoxy)benzonitrile
CID 103567099
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
2-(3-methoxyphenoxy)acetaldehyde
CID 15692237

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane?
The IUPAC name of 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane (CID 144590041) is 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane.
What is the SMILES notation for 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane?
The canonical SMILES for 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane is CCOC.N#Cc1cc(O)cc(OCC=O)c1.
What is the InChIKey of 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane?
The InChIKey is MYTTXGZZDACJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3.C3H8O/c10-6-7-3-8(12)5-9(4-7)13-2-1-11;1-3-4-2/h1,3-5,12H,2H2;3H2,1-2H3.
What are the key properties of 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane?
3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane has a molecular weight of 237.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(2-oxoethoxy)benzonitrile;methoxyethane is sourced from PubChem (CID 144590041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).