3-methoxyprop-2-enenitrile

C4H5NO — CID 2723755

IUPAC3-methoxyprop-2-enenitrile
SMILESCOC=CC#N
InChIInChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3
InChIKeyIPCRTSDORDQHRO-UHFFFAOYSA-N
MW83.09 g/mol
LogP0.67
Rot. Bonds1

About 3-methoxyprop-2-enenitrile

3-methoxyprop-2-enenitrile (PubChem CID 2723755) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is 3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name3-methoxyprop-2-enenitrile
PubChem CID2723755
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name3-methoxyprop-2-enenitrile
SMILESCOC=CC#N
InChIInChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3
InChIKeyIPCRTSDORDQHRO-UHFFFAOYSA-N
XLogP0.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.09
LogP ≤ 50.67
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 3-methoxyprop-2-enenitrile?
The IUPAC name of 3-methoxyprop-2-enenitrile (CID 2723755) is 3-methoxyprop-2-enenitrile.
What is the SMILES notation for 3-methoxyprop-2-enenitrile?
The canonical SMILES for 3-methoxyprop-2-enenitrile is COC=CC#N.
What is the InChIKey of 3-methoxyprop-2-enenitrile?
The InChIKey is IPCRTSDORDQHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3.
What are the key properties of 3-methoxyprop-2-enenitrile?
3-methoxyprop-2-enenitrile has a molecular weight of 83.09 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyprop-2-enenitrile is sourced from PubChem (CID 2723755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).