1-ethoxy-2-isocyanoethene

C5H7NO — CID 72532707

IUPAC1-ethoxy-2-isocyanoethene
SMILES[C-]#[N+]C=COCC
InChIInChI=1S/C5H7NO/c1-3-7-5-4-6-2/h4-5H,3H2,1H3
InChIKeyJRZOAHHANWDHNW-UHFFFAOYSA-N
MW97.12 g/mol
LogP1.41
Rot. Bonds2

About 1-ethoxy-2-isocyanoethene

1-ethoxy-2-isocyanoethene (PubChem CID 72532707) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 1-ethoxy-2-isocyanoethene.

Molecular Properties

Compound Name1-ethoxy-2-isocyanoethene
PubChem CID72532707
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name1-ethoxy-2-isocyanoethene
SMILES[C-]#[N+]C=COCC
InChIInChI=1S/C5H7NO/c1-3-7-5-4-6-2/h4-5H,3H2,1H3
InChIKeyJRZOAHHANWDHNW-UHFFFAOYSA-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'}

Analyze 1-ethoxy-2-isocyanoethene with MolForge

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

Launch Full Analysis

Related Compounds

4-Methyl-1,4-oxazine
CID 15331497
N-methyl oxazoline
CID 19079310
(E)-1-isocyano-2-methoxyethene
CID 21337554
(E)-1-ethoxy-2-isocyanoethene
CID 59213790
N-(2-methoxyethenyl)methanimine
CID 59391599
3-Methyl-2-methylidene-1,3-oxazole
CID 59815583
2-methoxy-N,N-dimethylethenamine
CID 91556272
N-[(Z)-2-methoxyethenyl]methanimine
CID 142972437
(Z)-2-methoxy-N,N-dimethylethenamine
CID 154521741
2-Methoxyethenyl(trimethyl)azanium
CID 157889032
(Z)-N-ethenyl-2-methoxy-N-methylethenamine
CID 170403627
(E)-2-ethoxy-N,N-dimethylethenamine
CID 15469240

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-isocyanoethene?
The IUPAC name of 1-ethoxy-2-isocyanoethene (CID 72532707) is 1-ethoxy-2-isocyanoethene.
What is the SMILES notation for 1-ethoxy-2-isocyanoethene?
The canonical SMILES for 1-ethoxy-2-isocyanoethene is [C-]#[N+]C=COCC.
What is the InChIKey of 1-ethoxy-2-isocyanoethene?
The InChIKey is JRZOAHHANWDHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-3-7-5-4-6-2/h4-5H,3H2,1H3.
What are the key properties of 1-ethoxy-2-isocyanoethene?
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 1-ethoxy-2-isocyanoethene is sourced from PubChem (CID 72532707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).