ethyl isoquinoline-1-carboximidate

C12H12N2O — CID 63949879

IUPACethyl isoquinoline-1-carboximidate
SMILES[H]/N=C(\OCC)c1nccc2ccccc12
InChIInChI=1S/C12H12N2O/c1-2-15-12(13)11-10-6-4-3-5-9(10)7-8-14-11/h3-8,13H,2H2,1H3/b13-12-
InChIKeyDJICLHGOMKJXOR-SEYXRHQNSA-N
MW200.24 g/mol
LogP2.60
Rot. Bonds2

About ethyl isoquinoline-1-carboximidate

ethyl isoquinoline-1-carboximidate (PubChem CID 63949879) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl isoquinoline-1-carboximidate.

Molecular Properties

Compound Nameethyl isoquinoline-1-carboximidate
PubChem CID63949879
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Nameethyl isoquinoline-1-carboximidate
SMILES[H]/N=C(\OCC)c1nccc2ccccc12
InChIInChI=1S/C12H12N2O/c1-2-15-12(13)11-10-6-4-3-5-9(10)7-8-14-11/h3-8,13H,2H2,1H3/b13-12-
InChIKeyDJICLHGOMKJXOR-SEYXRHQNSA-N
XLogP2.60
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl isoquinoline-1-carboximidate?
The IUPAC name of ethyl isoquinoline-1-carboximidate (CID 63949879) is ethyl isoquinoline-1-carboximidate.
What is the SMILES notation for ethyl isoquinoline-1-carboximidate?
The canonical SMILES for ethyl isoquinoline-1-carboximidate is [H]/N=C(\OCC)c1nccc2ccccc12.
What is the InChIKey of ethyl isoquinoline-1-carboximidate?
The InChIKey is DJICLHGOMKJXOR-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-15-12(13)11-10-6-4-3-5-9(10)7-8-14-11/h3-8,13H,2H2,1H3/b13-12-.
What are the key properties of ethyl isoquinoline-1-carboximidate?
ethyl isoquinoline-1-carboximidate has a molecular weight of 200.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl isoquinoline-1-carboximidate is sourced from PubChem (CID 63949879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).