(E)-1-ethoxy-2-isocyanoprop-1-ene

C6H9NO — CID 59749713

IUPAC(E)-1-ethoxy-2-isocyanoprop-1-ene
SMILES[C-]#[N+]/C(C)=C/OCC
InChIInChI=1S/C6H9NO/c1-4-8-5-6(2)7-3/h5H,4H2,1-2H3/b6-5+
InChIKeyCIJOMJGZCWFJLZ-AATRIKPKSA-N
MW111.14 g/mol
LogP1.80
Rot. Bonds2

About (E)-1-ethoxy-2-isocyanoprop-1-ene

(E)-1-ethoxy-2-isocyanoprop-1-ene (PubChem CID 59749713) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (E)-1-ethoxy-2-isocyanoprop-1-ene.

Molecular Properties

Compound Name(E)-1-ethoxy-2-isocyanoprop-1-ene
PubChem CID59749713
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(E)-1-ethoxy-2-isocyanoprop-1-ene
SMILES[C-]#[N+]/C(C)=C/OCC
InChIInChI=1S/C6H9NO/c1-4-8-5-6(2)7-3/h5H,4H2,1-2H3/b6-5+
InChIKeyCIJOMJGZCWFJLZ-AATRIKPKSA-N
XLogP1.80
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.80
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'}

Analyze (E)-1-ethoxy-2-isocyanoprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-2-isocyanoprop-1-ene?
The IUPAC name of (E)-1-ethoxy-2-isocyanoprop-1-ene (CID 59749713) is (E)-1-ethoxy-2-isocyanoprop-1-ene.
What is the SMILES notation for (E)-1-ethoxy-2-isocyanoprop-1-ene?
The canonical SMILES for (E)-1-ethoxy-2-isocyanoprop-1-ene is [C-]#[N+]/C(C)=C/OCC.
What is the InChIKey of (E)-1-ethoxy-2-isocyanoprop-1-ene?
The InChIKey is CIJOMJGZCWFJLZ-AATRIKPKSA-N. The full InChI is InChI=1S/C6H9NO/c1-4-8-5-6(2)7-3/h5H,4H2,1-2H3/b6-5+.
What are the key properties of (E)-1-ethoxy-2-isocyanoprop-1-ene?
(E)-1-ethoxy-2-isocyanoprop-1-ene has a molecular weight of 111.14 g/mol, XLogP of 1.80, 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-isocyanoprop-1-ene is sourced from PubChem (CID 59749713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).