1-propoxyethane-1,1,2-tricarbonitrile

C8H9N3O — CID 87462461

IUPAC1-propoxyethane-1,1,2-tricarbonitrile
SMILESCCCOC(C#N)(C#N)CC#N
InChIInChI=1S/C8H9N3O/c1-2-5-12-8(6-10,7-11)3-4-9/h2-3,5H2,1H3
InChIKeyLFIUOLFMSVZBNJ-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.11
Rot. Bonds4

About 1-propoxyethane-1,1,2-tricarbonitrile

1-propoxyethane-1,1,2-tricarbonitrile (PubChem CID 87462461) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-propoxyethane-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name1-propoxyethane-1,1,2-tricarbonitrile
PubChem CID87462461
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name1-propoxyethane-1,1,2-tricarbonitrile
SMILESCCCOC(C#N)(C#N)CC#N
InChIInChI=1S/C8H9N3O/c1-2-5-12-8(6-10,7-11)3-4-9/h2-3,5H2,1H3
InChIKeyLFIUOLFMSVZBNJ-UHFFFAOYSA-N
XLogP1.11
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propoxyethane-1,1,2-tricarbonitrile?
The IUPAC name of 1-propoxyethane-1,1,2-tricarbonitrile (CID 87462461) is 1-propoxyethane-1,1,2-tricarbonitrile.
What is the SMILES notation for 1-propoxyethane-1,1,2-tricarbonitrile?
The canonical SMILES for 1-propoxyethane-1,1,2-tricarbonitrile is CCCOC(C#N)(C#N)CC#N.
What is the InChIKey of 1-propoxyethane-1,1,2-tricarbonitrile?
The InChIKey is LFIUOLFMSVZBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-2-5-12-8(6-10,7-11)3-4-9/h2-3,5H2,1H3.
What are the key properties of 1-propoxyethane-1,1,2-tricarbonitrile?
1-propoxyethane-1,1,2-tricarbonitrile has a molecular weight of 163.18 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyethane-1,1,2-tricarbonitrile is sourced from PubChem (CID 87462461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).