2-methoxy-3-oxopropanenitrile

C4H5NO2 — CID 173463355

IUPAC2-methoxy-3-oxopropanenitrile
SMILESCOC(C#N)C=O
InChIInChI=1S/C4H5NO2/c1-7-4(2-5)3-6/h3-4H,1H3
InChIKeyBRVBNLUTKSEAHA-UHFFFAOYSA-N
MW99.09 g/mol
LogP-0.28
Rot. Bonds2

About 2-methoxy-3-oxopropanenitrile

2-methoxy-3-oxopropanenitrile (PubChem CID 173463355) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is 2-methoxy-3-oxopropanenitrile.

Molecular Properties

Compound Name2-methoxy-3-oxopropanenitrile
PubChem CID173463355
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Name2-methoxy-3-oxopropanenitrile
SMILESCOC(C#N)C=O
InChIInChI=1S/C4H5NO2/c1-7-4(2-5)3-6/h3-4H,1H3
InChIKeyBRVBNLUTKSEAHA-UHFFFAOYSA-N
XLogP-0.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-oxopropanenitrile?
The IUPAC name of 2-methoxy-3-oxopropanenitrile (CID 173463355) is 2-methoxy-3-oxopropanenitrile.
What is the SMILES notation for 2-methoxy-3-oxopropanenitrile?
The canonical SMILES for 2-methoxy-3-oxopropanenitrile is COC(C#N)C=O.
What is the InChIKey of 2-methoxy-3-oxopropanenitrile?
The InChIKey is BRVBNLUTKSEAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-7-4(2-5)3-6/h3-4H,1H3.
What are the key properties of 2-methoxy-3-oxopropanenitrile?
2-methoxy-3-oxopropanenitrile has a molecular weight of 99.09 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-oxopropanenitrile is sourced from PubChem (CID 173463355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).