ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate

C10H12N2O2 — CID 45106547

IUPACethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate
SMILESCCO/C=N/c1oc(C)c(C)c1C#N
InChIInChI=1S/C10H12N2O2/c1-4-13-6-12-10-9(5-11)7(2)8(3)14-10/h6H,4H2,1-3H3/b12-6+
InChIKeyZDRNLWUPWVFXPL-WUXMJOGZSA-N
MW192.22 g/mol
LogP2.46
Rot. Bonds3

About ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate

ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate (PubChem CID 45106547) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate
PubChem CID45106547
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Nameethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate
SMILESCCO/C=N/c1oc(C)c(C)c1C#N
InChIInChI=1S/C10H12N2O2/c1-4-13-6-12-10-9(5-11)7(2)8(3)14-10/h6H,4H2,1-3H3/b12-6+
InChIKeyZDRNLWUPWVFXPL-WUXMJOGZSA-N
XLogP2.46
TPSA58.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate?
The IUPAC name of ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate (CID 45106547) is ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate.
What is the SMILES notation for ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate?
The canonical SMILES for ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate is CCO/C=N/c1oc(C)c(C)c1C#N.
What is the InChIKey of ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate?
The InChIKey is ZDRNLWUPWVFXPL-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-4-13-6-12-10-9(5-11)7(2)8(3)14-10/h6H,4H2,1-3H3/b12-6+.
What are the key properties of ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate?
ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate has a molecular weight of 192.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(3-cyano-4,5-dimethylfuran-2-yl)methanimidate is sourced from PubChem (CID 45106547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).