3-(cyanomethoxy)prop-2-enenitrile

C5H4N2O — CID 76755068

IUPAC3-(cyanomethoxy)prop-2-enenitrile
SMILESN#CC=COCC#N
InChIInChI=1S/C5H4N2O/c6-2-1-4-8-5-3-7/h1,4H,5H2
InChIKeyUTRGXKYMPOXQPC-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.56
Rot. Bonds2

About 3-(cyanomethoxy)prop-2-enenitrile

3-(cyanomethoxy)prop-2-enenitrile (PubChem CID 76755068) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is 3-(cyanomethoxy)prop-2-enenitrile.

Molecular Properties

Compound Name3-(cyanomethoxy)prop-2-enenitrile
PubChem CID76755068
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Name3-(cyanomethoxy)prop-2-enenitrile
SMILESN#CC=COCC#N
InChIInChI=1S/C5H4N2O/c6-2-1-4-8-5-3-7/h1,4H,5H2
InChIKeyUTRGXKYMPOXQPC-UHFFFAOYSA-N
XLogP0.56
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethoxy)prop-2-enenitrile?
The IUPAC name of 3-(cyanomethoxy)prop-2-enenitrile (CID 76755068) is 3-(cyanomethoxy)prop-2-enenitrile.
What is the SMILES notation for 3-(cyanomethoxy)prop-2-enenitrile?
The canonical SMILES for 3-(cyanomethoxy)prop-2-enenitrile is N#CC=COCC#N.
What is the InChIKey of 3-(cyanomethoxy)prop-2-enenitrile?
The InChIKey is UTRGXKYMPOXQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c6-2-1-4-8-5-3-7/h1,4H,5H2.
What are the key properties of 3-(cyanomethoxy)prop-2-enenitrile?
3-(cyanomethoxy)prop-2-enenitrile has a molecular weight of 108.10 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethoxy)prop-2-enenitrile is sourced from PubChem (CID 76755068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).