ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate

C17H22N2O3 — CID 135411805

IUPACethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate
SMILESCCOC(=O)/C(=N/O)C1=NC(C)(C)Cc2cc(C)c(C)cc21
InChIInChI=1S/C17H22N2O3/c1-6-22-16(20)15(19-21)14-13-8-11(3)10(2)7-12(13)9-17(4,5)18-14/h7-8,21H,6,9H2,1-5H3/b19-15+
InChIKeyKMYBVHNBKGNQDJ-XDJHFCHBSA-N
MW302.37 g/mol
LogP2.82
Rot. Bonds3

About ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate

ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate (PubChem CID 135411805) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate
PubChem CID135411805
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate
SMILESCCOC(=O)/C(=N/O)C1=NC(C)(C)Cc2cc(C)c(C)cc21
InChIInChI=1S/C17H22N2O3/c1-6-22-16(20)15(19-21)14-13-8-11(3)10(2)7-12(13)9-17(4,5)18-14/h7-8,21H,6,9H2,1-5H3/b19-15+
InChIKeyKMYBVHNBKGNQDJ-XDJHFCHBSA-N
XLogP2.82
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.82
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 (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate?
The IUPAC name of ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate (CID 135411805) is ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate.
What is the SMILES notation for ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate?
The canonical SMILES for ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate is CCOC(=O)/C(=N/O)C1=NC(C)(C)Cc2cc(C)c(C)cc21.
What is the InChIKey of ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate?
The InChIKey is KMYBVHNBKGNQDJ-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-6-22-16(20)15(19-21)14-13-8-11(3)10(2)7-12(13)9-17(4,5)18-14/h7-8,21H,6,9H2,1-5H3/b19-15+.
What are the key properties of ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate?
ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate has a molecular weight of 302.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxyimino-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 135411805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).