2-(methoxymethyl)prop-2-enenitrile

C5H7NO — CID 13279677

IUPAC2-(methoxymethyl)prop-2-enenitrile
SMILESC=C(C#N)COC
InChIInChI=1S/C5H7NO/c1-5(3-6)4-7-2/h1,4H2,2H3
InChIKeyUPKAHTLMCCZKLM-UHFFFAOYSA-N
MW97.12 g/mol
LogP0.71
Rot. Bonds2

About 2-(methoxymethyl)prop-2-enenitrile

2-(methoxymethyl)prop-2-enenitrile (PubChem CID 13279677) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 2-(methoxymethyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(methoxymethyl)prop-2-enenitrile
PubChem CID13279677
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name2-(methoxymethyl)prop-2-enenitrile
SMILESC=C(C#N)COC
InChIInChI=1S/C5H7NO/c1-5(3-6)4-7-2/h1,4H2,2H3
InChIKeyUPKAHTLMCCZKLM-UHFFFAOYSA-N
XLogP0.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)prop-2-enenitrile?
The IUPAC name of 2-(methoxymethyl)prop-2-enenitrile (CID 13279677) is 2-(methoxymethyl)prop-2-enenitrile.
What is the SMILES notation for 2-(methoxymethyl)prop-2-enenitrile?
The canonical SMILES for 2-(methoxymethyl)prop-2-enenitrile is C=C(C#N)COC.
What is the InChIKey of 2-(methoxymethyl)prop-2-enenitrile?
The InChIKey is UPKAHTLMCCZKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-5(3-6)4-7-2/h1,4H2,2H3.
What are the key properties of 2-(methoxymethyl)prop-2-enenitrile?
2-(methoxymethyl)prop-2-enenitrile has a molecular weight of 97.12 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)prop-2-enenitrile is sourced from PubChem (CID 13279677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).