3-propoxybutanenitrile

C7H13NO — CID 22672903

IUPAC3-propoxybutanenitrile
SMILESCCCOC(C)CC#N
InChIInChI=1S/C7H13NO/c1-3-6-9-7(2)4-5-8/h7H,3-4,6H2,1-2H3
InChIKeyWWLKOXRYKQZHSU-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.72
Rot. Bonds4

About 3-propoxybutanenitrile

3-propoxybutanenitrile (PubChem CID 22672903) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-propoxybutanenitrile.

Molecular Properties

Compound Name3-propoxybutanenitrile
PubChem CID22672903
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-propoxybutanenitrile
SMILESCCCOC(C)CC#N
InChIInChI=1S/C7H13NO/c1-3-6-9-7(2)4-5-8/h7H,3-4,6H2,1-2H3
InChIKeyWWLKOXRYKQZHSU-UHFFFAOYSA-N
XLogP1.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propoxybutanenitrile?
The IUPAC name of 3-propoxybutanenitrile (CID 22672903) is 3-propoxybutanenitrile.
What is the SMILES notation for 3-propoxybutanenitrile?
The canonical SMILES for 3-propoxybutanenitrile is CCCOC(C)CC#N.
What is the InChIKey of 3-propoxybutanenitrile?
The InChIKey is WWLKOXRYKQZHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-6-9-7(2)4-5-8/h7H,3-4,6H2,1-2H3.
What are the key properties of 3-propoxybutanenitrile?
3-propoxybutanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxybutanenitrile is sourced from PubChem (CID 22672903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).