3-ethoxy-2-methylbutanenitrile

C7H13NO — CID 14922695

IUPAC3-ethoxy-2-methylbutanenitrile
SMILESCCOC(C)C(C)C#N
InChIInChI=1S/C7H13NO/c1-4-9-7(3)6(2)5-8/h6-7H,4H2,1-3H3
InChIKeyVZTOQXNZBBGEIO-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.57
Rot. Bonds3

About 3-ethoxy-2-methylbutanenitrile

3-ethoxy-2-methylbutanenitrile (PubChem CID 14922695) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-ethoxy-2-methylbutanenitrile.

Molecular Properties

Compound Name3-ethoxy-2-methylbutanenitrile
PubChem CID14922695
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-ethoxy-2-methylbutanenitrile
SMILESCCOC(C)C(C)C#N
InChIInChI=1S/C7H13NO/c1-4-9-7(3)6(2)5-8/h6-7H,4H2,1-3H3
InChIKeyVZTOQXNZBBGEIO-UHFFFAOYSA-N
XLogP1.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methylbutanenitrile?
The IUPAC name of 3-ethoxy-2-methylbutanenitrile (CID 14922695) is 3-ethoxy-2-methylbutanenitrile.
What is the SMILES notation for 3-ethoxy-2-methylbutanenitrile?
The canonical SMILES for 3-ethoxy-2-methylbutanenitrile is CCOC(C)C(C)C#N.
What is the InChIKey of 3-ethoxy-2-methylbutanenitrile?
The InChIKey is VZTOQXNZBBGEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-9-7(3)6(2)5-8/h6-7H,4H2,1-3H3.
What are the key properties of 3-ethoxy-2-methylbutanenitrile?
3-ethoxy-2-methylbutanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methylbutanenitrile is sourced from PubChem (CID 14922695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).