(E)-1-isocyano-2-methoxyethene

C4H5NO — CID 21337554

IUPAC(E)-1-isocyano-2-methoxyethene
SMILES[C-]#[N+]/C=C/OC
InChIInChI=1S/C4H5NO/c1-5-3-4-6-2/h3-4H,2H3/b4-3+
InChIKeyQTJPVKJZCZYWQP-ONEGZZNKSA-N
MW83.09 g/mol
LogP1.02
Rot. Bonds1

About (E)-1-isocyano-2-methoxyethene

(E)-1-isocyano-2-methoxyethene (PubChem CID 21337554) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is (E)-1-isocyano-2-methoxyethene.

Molecular Properties

Compound Name(E)-1-isocyano-2-methoxyethene
PubChem CID21337554
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name(E)-1-isocyano-2-methoxyethene
SMILES[C-]#[N+]/C=C/OC
InChIInChI=1S/C4H5NO/c1-5-3-4-6-2/h3-4H,2H3/b4-3+
InChIKeyQTJPVKJZCZYWQP-ONEGZZNKSA-N
XLogP1.02
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.09
LogP ≤ 51.02
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-isocyano-2-methoxyethene?
The IUPAC name of (E)-1-isocyano-2-methoxyethene (CID 21337554) is (E)-1-isocyano-2-methoxyethene.
What is the SMILES notation for (E)-1-isocyano-2-methoxyethene?
The canonical SMILES for (E)-1-isocyano-2-methoxyethene is [C-]#[N+]/C=C/OC.
What is the InChIKey of (E)-1-isocyano-2-methoxyethene?
The InChIKey is QTJPVKJZCZYWQP-ONEGZZNKSA-N. The full InChI is InChI=1S/C4H5NO/c1-5-3-4-6-2/h3-4H,2H3/b4-3+.
What are the key properties of (E)-1-isocyano-2-methoxyethene?
(E)-1-isocyano-2-methoxyethene has a molecular weight of 83.09 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-isocyano-2-methoxyethene is sourced from PubChem (CID 21337554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).