[[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate

C15H16N2O3 — CID 175334258

IUPAC[[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate
SMILESCCOC(=NOC(C)=O)C(C#N)=Cc1ccc(C)cc1
InChIInChI=1S/C15H16N2O3/c1-4-19-15(17-20-12(3)18)14(10-16)9-13-7-5-11(2)6-8-13/h5-9H,4H2,1-3H3
InChIKeyXUHAUVALEQQEOM-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.82
Rot. Bonds4

About [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate

[[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate (PubChem CID 175334258) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate.

Molecular Properties

Compound Name[[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate
PubChem CID175334258
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate
SMILESCCOC(=NOC(C)=O)C(C#N)=Cc1ccc(C)cc1
InChIInChI=1S/C15H16N2O3/c1-4-19-15(17-20-12(3)18)14(10-16)9-13-7-5-11(2)6-8-13/h5-9H,4H2,1-3H3
InChIKeyXUHAUVALEQQEOM-UHFFFAOYSA-N
XLogP2.82
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate?
The IUPAC name of [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate (CID 175334258) is [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate.
What is the SMILES notation for [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate?
The canonical SMILES for [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate is CCOC(=NOC(C)=O)C(C#N)=Cc1ccc(C)cc1.
What is the InChIKey of [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate?
The InChIKey is XUHAUVALEQQEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-4-19-15(17-20-12(3)18)14(10-16)9-13-7-5-11(2)6-8-13/h5-9H,4H2,1-3H3.
What are the key properties of [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate?
[[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate has a molecular weight of 272.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-cyano-1-ethoxy-3-(4-methylphenyl)prop-2-enylidene]amino] acetate is sourced from PubChem (CID 175334258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).