3-methoxy-2,2-bis(methoxymethyl)propanenitrile

C8H15NO3 — CID 86219819

IUPAC3-methoxy-2,2-bis(methoxymethyl)propanenitrile
SMILESCOCC(C#N)(COC)COC
InChIInChI=1S/C8H15NO3/c1-10-5-8(4-9,6-11-2)7-12-3/h5-7H2,1-3H3
InChIKeyHJDKYHFLLSGWRZ-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.44
Rot. Bonds6

About 3-methoxy-2,2-bis(methoxymethyl)propanenitrile

3-methoxy-2,2-bis(methoxymethyl)propanenitrile (PubChem CID 86219819) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-methoxy-2,2-bis(methoxymethyl)propanenitrile.

Molecular Properties

Compound Name3-methoxy-2,2-bis(methoxymethyl)propanenitrile
PubChem CID86219819
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-methoxy-2,2-bis(methoxymethyl)propanenitrile
SMILESCOCC(C#N)(COC)COC
InChIInChI=1S/C8H15NO3/c1-10-5-8(4-9,6-11-2)7-12-3/h5-7H2,1-3H3
InChIKeyHJDKYHFLLSGWRZ-UHFFFAOYSA-N
XLogP0.44
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,2-bis(methoxymethyl)propanenitrile?
The IUPAC name of 3-methoxy-2,2-bis(methoxymethyl)propanenitrile (CID 86219819) is 3-methoxy-2,2-bis(methoxymethyl)propanenitrile.
What is the SMILES notation for 3-methoxy-2,2-bis(methoxymethyl)propanenitrile?
The canonical SMILES for 3-methoxy-2,2-bis(methoxymethyl)propanenitrile is COCC(C#N)(COC)COC.
What is the InChIKey of 3-methoxy-2,2-bis(methoxymethyl)propanenitrile?
The InChIKey is HJDKYHFLLSGWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-10-5-8(4-9,6-11-2)7-12-3/h5-7H2,1-3H3.
What are the key properties of 3-methoxy-2,2-bis(methoxymethyl)propanenitrile?
3-methoxy-2,2-bis(methoxymethyl)propanenitrile has a molecular weight of 173.21 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2-bis(methoxymethyl)propanenitrile is sourced from PubChem (CID 86219819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).