3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium

C6H5N2OY- — CID 58618813

IUPAC3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium
SMILES[C-]#[N+]/C(C#N)=[C-]/OCC.[Y]
InChIInChI=1S/C6H5N2O.Y/c1-3-9-5-6(4-7)8-2;/h3H2,1H3;/q-1;
InChIKeyZIDXTUKQQHJCMU-UHFFFAOYSA-N
MW210.02 g/mol
LogP1.11
Rot. Bonds2

About 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium

3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium (PubChem CID 58618813) has the molecular formula C6H5N2OY- and a molecular weight of 210.02 g/mol. Its IUPAC name is 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium.

Molecular Properties

Compound Name3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium
PubChem CID58618813
Molecular FormulaC6H5N2OY-
Molecular Weight210.02 g/mol
Exact Mass209.95
IUPAC Name3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium
SMILES[C-]#[N+]/C(C#N)=[C-]/OCC.[Y]
InChIInChI=1S/C6H5N2O.Y/c1-3-9-5-6(4-7)8-2;/h3H2,1H3;/q-1;
InChIKeyZIDXTUKQQHJCMU-UHFFFAOYSA-N
XLogP1.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.02
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate
CID 58680035
ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate
CID 58680017
(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
CID 153310590
2-(methoxymethyl)prop-2-enenitrile
CID 13279677
ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate
CID 155644180
2-[ethoxy(iodo)methylidene]propanedinitrile
CID 143500919
2-ethoxybut-2-enenitrile
CID 133053724
ethene;2-methylidenebutanenitrile
CID 139503600
(Z)-2-isocyano-3,5-dimethylhex-2-enenitrile
CID 135017072
henicosanoyl cyanide
CID 54273514
(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 178022532
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 76628912

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium?
The IUPAC name of 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium (CID 58618813) is 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium.
What is the SMILES notation for 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium?
The canonical SMILES for 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium is [C-]#[N+]/C(C#N)=[C-]/OCC.[Y].
What is the InChIKey of 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium?
The InChIKey is ZIDXTUKQQHJCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N2O.Y/c1-3-9-5-6(4-7)8-2;/h3H2,1H3;/q-1;.
What are the key properties of 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium?
3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium has a molecular weight of 210.02 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-isocyanoprop-2-enenitrile;yttrium is sourced from PubChem (CID 58618813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).