3-methoxybutanenitrile

C5H9NO — CID 12828792

IUPAC3-methoxybutanenitrile
SMILESCOC(C)CC#N
InChIInChI=1S/C5H9NO/c1-5(7-2)3-4-6/h5H,3H2,1-2H3
InChIKeyWOAZYIVRCPMLHX-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.93
Rot. Bonds2

About 3-methoxybutanenitrile

3-methoxybutanenitrile (PubChem CID 12828792) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 3-methoxybutanenitrile.

Molecular Properties

Compound Name3-methoxybutanenitrile
PubChem CID12828792
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name3-methoxybutanenitrile
SMILESCOC(C)CC#N
InChIInChI=1S/C5H9NO/c1-5(7-2)3-4-6/h5H,3H2,1-2H3
InChIKeyWOAZYIVRCPMLHX-UHFFFAOYSA-N
XLogP0.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybutanenitrile?
The IUPAC name of 3-methoxybutanenitrile (CID 12828792) is 3-methoxybutanenitrile.
What is the SMILES notation for 3-methoxybutanenitrile?
The canonical SMILES for 3-methoxybutanenitrile is COC(C)CC#N.
What is the InChIKey of 3-methoxybutanenitrile?
The InChIKey is WOAZYIVRCPMLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-5(7-2)3-4-6/h5H,3H2,1-2H3.
What are the key properties of 3-methoxybutanenitrile?
3-methoxybutanenitrile has a molecular weight of 99.13 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutanenitrile is sourced from PubChem (CID 12828792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).