ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate

C16H20N2O3 — CID 126458098

IUPACethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate
SMILESCCOC(=O)/C(=N/OC)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C16H20N2O3/c1-5-21-15(19)14(18-20-4)13-12-9-7-6-8-11(12)10-16(2,3)17-13/h6-9H,5,10H2,1-4H3/b18-14+
InChIKeyRRFXKAARTUHEBH-NBVRZTHBSA-N
MW288.35 g/mol
LogP2.38
Rot. Bonds4

About ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate

ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate (PubChem CID 126458098) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate
PubChem CID126458098
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate
SMILESCCOC(=O)/C(=N/OC)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C16H20N2O3/c1-5-21-15(19)14(18-20-4)13-12-9-7-6-8-11(12)10-16(2,3)17-13/h6-9H,5,10H2,1-4H3/b18-14+
InChIKeyRRFXKAARTUHEBH-NBVRZTHBSA-N
XLogP2.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate?
The IUPAC name of ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate (CID 126458098) is ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate.
What is the SMILES notation for ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate?
The canonical SMILES for ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate is CCOC(=O)/C(=N/OC)C1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate?
The InChIKey is RRFXKAARTUHEBH-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-21-15(19)14(18-20-4)13-12-9-7-6-8-11(12)10-16(2,3)17-13/h6-9H,5,10H2,1-4H3/b18-14+.
What are the key properties of ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate?
ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate has a molecular weight of 288.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-methoxyiminoacetate is sourced from PubChem (CID 126458098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).