3-ethoxypropane-1,1,1-tricarbonitrile

C8H9N3O — CID 57309063

IUPAC3-ethoxypropane-1,1,1-tricarbonitrile
SMILESCCOCCC(C#N)(C#N)C#N
InChIInChI=1S/C8H9N3O/c1-2-12-4-3-8(5-9,6-10)7-11/h2-4H2,1H3
InChIKeyWBKWLJZXMCPOEO-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.97
Rot. Bonds4

About 3-ethoxypropane-1,1,1-tricarbonitrile

3-ethoxypropane-1,1,1-tricarbonitrile (PubChem CID 57309063) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-ethoxypropane-1,1,1-tricarbonitrile.

Molecular Properties

Compound Name3-ethoxypropane-1,1,1-tricarbonitrile
PubChem CID57309063
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3-ethoxypropane-1,1,1-tricarbonitrile
SMILESCCOCCC(C#N)(C#N)C#N
InChIInChI=1S/C8H9N3O/c1-2-12-4-3-8(5-9,6-10)7-11/h2-4H2,1H3
InChIKeyWBKWLJZXMCPOEO-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropane-1,1,1-tricarbonitrile?
The IUPAC name of 3-ethoxypropane-1,1,1-tricarbonitrile (CID 57309063) is 3-ethoxypropane-1,1,1-tricarbonitrile.
What is the SMILES notation for 3-ethoxypropane-1,1,1-tricarbonitrile?
The canonical SMILES for 3-ethoxypropane-1,1,1-tricarbonitrile is CCOCCC(C#N)(C#N)C#N.
What is the InChIKey of 3-ethoxypropane-1,1,1-tricarbonitrile?
The InChIKey is WBKWLJZXMCPOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-2-12-4-3-8(5-9,6-10)7-11/h2-4H2,1H3.
What are the key properties of 3-ethoxypropane-1,1,1-tricarbonitrile?
3-ethoxypropane-1,1,1-tricarbonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropane-1,1,1-tricarbonitrile is sourced from PubChem (CID 57309063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).