(E)-3-ethenoxyprop-2-enenitrile

C5H5NO — CID 163756641

IUPAC(E)-3-ethenoxyprop-2-enenitrile
SMILESC=CO/C=C/C#N
InChIInChI=1S/C5H5NO/c1-2-7-5-3-4-6/h2-3,5H,1H2/b5-3+
InChIKeyLUQDMWQBIICVDC-HWKANZROSA-N
MW95.10 g/mol
LogP1.18
Rot. Bonds2

About (E)-3-ethenoxyprop-2-enenitrile

(E)-3-ethenoxyprop-2-enenitrile (PubChem CID 163756641) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is (E)-3-ethenoxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-ethenoxyprop-2-enenitrile
PubChem CID163756641
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name(E)-3-ethenoxyprop-2-enenitrile
SMILESC=CO/C=C/C#N
InChIInChI=1S/C5H5NO/c1-2-7-5-3-4-6/h2-3,5H,1H2/b5-3+
InChIKeyLUQDMWQBIICVDC-HWKANZROSA-N
XLogP1.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethenoxyprop-2-enenitrile?
The IUPAC name of (E)-3-ethenoxyprop-2-enenitrile (CID 163756641) is (E)-3-ethenoxyprop-2-enenitrile.
What is the SMILES notation for (E)-3-ethenoxyprop-2-enenitrile?
The canonical SMILES for (E)-3-ethenoxyprop-2-enenitrile is C=CO/C=C/C#N.
What is the InChIKey of (E)-3-ethenoxyprop-2-enenitrile?
The InChIKey is LUQDMWQBIICVDC-HWKANZROSA-N. The full InChI is InChI=1S/C5H5NO/c1-2-7-5-3-4-6/h2-3,5H,1H2/b5-3+.
What are the key properties of (E)-3-ethenoxyprop-2-enenitrile?
(E)-3-ethenoxyprop-2-enenitrile has a molecular weight of 95.10 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethenoxyprop-2-enenitrile is sourced from PubChem (CID 163756641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).