ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate

C8H8N2O2 — CID 58332182

IUPACethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate
SMILES[C-]#[N+]c1ccoc1/N=C/OCC
InChIInChI=1S/C8H8N2O2/c1-3-11-6-10-8-7(9-2)4-5-12-8/h4-6H,3H2,1H3/b10-6+
InChIKeyAREUJZFRYVROLR-UXBLZVDNSA-N
MW164.16 g/mol
LogP2.53
Rot. Bonds3

About ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate

ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate (PubChem CID 58332182) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate
PubChem CID58332182
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Nameethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate
SMILES[C-]#[N+]c1ccoc1/N=C/OCC
InChIInChI=1S/C8H8N2O2/c1-3-11-6-10-8-7(9-2)4-5-12-8/h4-6H,3H2,1H3/b10-6+
InChIKeyAREUJZFRYVROLR-UXBLZVDNSA-N
XLogP2.53
TPSA39.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 (1E)-N-(3-isocyanofuran-2-yl)methanimidate?
The IUPAC name of ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate (CID 58332182) is ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate.
What is the SMILES notation for ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate?
The canonical SMILES for ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate is [C-]#[N+]c1ccoc1/N=C/OCC.
What is the InChIKey of ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate?
The InChIKey is AREUJZFRYVROLR-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-3-11-6-10-8-7(9-2)4-5-12-8/h4-6H,3H2,1H3/b10-6+.
What are the key properties of ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate?
ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate has a molecular weight of 164.16 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(3-isocyanofuran-2-yl)methanimidate is sourced from PubChem (CID 58332182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).