ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate

C15H18N2O3 — CID 135401464

IUPACethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N\O)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C15H18N2O3/c1-4-20-14(18)13(17-19)12-11-8-6-5-7-10(11)9-15(2,3)16-12/h5-8,19H,4,9H2,1-3H3/b17-13-
InChIKeyJFTKNMYBTAKXIE-LGMDPLHJSA-N
MW274.32 g/mol
LogP2.20
Rot. Bonds3

About ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate

ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate (PubChem CID 135401464) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate
PubChem CID135401464
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N\O)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C15H18N2O3/c1-4-20-14(18)13(17-19)12-11-8-6-5-7-10(11)9-15(2,3)16-12/h5-8,19H,4,9H2,1-3H3/b17-13-
InChIKeyJFTKNMYBTAKXIE-LGMDPLHJSA-N
XLogP2.20
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate?
The IUPAC name of ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate (CID 135401464) is ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate.
What is the SMILES notation for ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate?
The canonical SMILES for ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate is CCOC(=O)/C(=N\O)C1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate?
The InChIKey is JFTKNMYBTAKXIE-LGMDPLHJSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-20-14(18)13(17-19)12-11-8-6-5-7-10(11)9-15(2,3)16-12/h5-8,19H,4,9H2,1-3H3/b17-13-.
What are the key properties of ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate?
ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate has a molecular weight of 274.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetate is sourced from PubChem (CID 135401464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).