(E)-1-ethoxy-2-isocyanoethene

C5H7NO — CID 59213790

IUPAC(E)-1-ethoxy-2-isocyanoethene
SMILES[C-]#[N+]/C=C/OCC
InChIInChI=1S/C5H7NO/c1-3-7-5-4-6-2/h4-5H,3H2,1H3/b5-4+
InChIKeyJRZOAHHANWDHNW-SNAWJCMRSA-N
MW97.12 g/mol
LogP1.41
Rot. Bonds2

About (E)-1-ethoxy-2-isocyanoethene

(E)-1-ethoxy-2-isocyanoethene (PubChem CID 59213790) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is (E)-1-ethoxy-2-isocyanoethene.

Molecular Properties

Compound Name(E)-1-ethoxy-2-isocyanoethene
PubChem CID59213790
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name(E)-1-ethoxy-2-isocyanoethene
SMILES[C-]#[N+]/C=C/OCC
InChIInChI=1S/C5H7NO/c1-3-7-5-4-6-2/h4-5H,3H2,1H3/b5-4+
InChIKeyJRZOAHHANWDHNW-SNAWJCMRSA-N
XLogP1.41
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-2-isocyanoethene?
The IUPAC name of (E)-1-ethoxy-2-isocyanoethene (CID 59213790) is (E)-1-ethoxy-2-isocyanoethene.
What is the SMILES notation for (E)-1-ethoxy-2-isocyanoethene?
The canonical SMILES for (E)-1-ethoxy-2-isocyanoethene is [C-]#[N+]/C=C/OCC.
What is the InChIKey of (E)-1-ethoxy-2-isocyanoethene?
The InChIKey is JRZOAHHANWDHNW-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H7NO/c1-3-7-5-4-6-2/h4-5H,3H2,1H3/b5-4+.
What are the key properties of (E)-1-ethoxy-2-isocyanoethene?
(E)-1-ethoxy-2-isocyanoethene has a molecular weight of 97.12 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-2-isocyanoethene is sourced from PubChem (CID 59213790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).