2-(diethylamino)-3-oxopentanenitrile

C9H16N2O — CID 22288438

IUPAC2-(diethylamino)-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)N(CC)CC
InChIInChI=1S/C9H16N2O/c1-4-9(12)8(7-10)11(5-2)6-3/h8H,4-6H2,1-3H3
InChIKeyORSOVKZFPQONCI-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.20
Rot. Bonds5

About 2-(diethylamino)-3-oxopentanenitrile

2-(diethylamino)-3-oxopentanenitrile (PubChem CID 22288438) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(diethylamino)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(diethylamino)-3-oxopentanenitrile
PubChem CID22288438
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-(diethylamino)-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)N(CC)CC
InChIInChI=1S/C9H16N2O/c1-4-9(12)8(7-10)11(5-2)6-3/h8H,4-6H2,1-3H3
InChIKeyORSOVKZFPQONCI-UHFFFAOYSA-N
XLogP1.20
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-oxopentanenitrile?
The IUPAC name of 2-(diethylamino)-3-oxopentanenitrile (CID 22288438) is 2-(diethylamino)-3-oxopentanenitrile.
What is the SMILES notation for 2-(diethylamino)-3-oxopentanenitrile?
The canonical SMILES for 2-(diethylamino)-3-oxopentanenitrile is CCC(=O)C(C#N)N(CC)CC.
What is the InChIKey of 2-(diethylamino)-3-oxopentanenitrile?
The InChIKey is ORSOVKZFPQONCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-9(12)8(7-10)11(5-2)6-3/h8H,4-6H2,1-3H3.
What are the key properties of 2-(diethylamino)-3-oxopentanenitrile?
2-(diethylamino)-3-oxopentanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-oxopentanenitrile is sourced from PubChem (CID 22288438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).