3-[cyclopropyl(2-oxoethyl)amino]propanenitrile

C8H12N2O — CID 62037220

IUPAC3-[cyclopropyl(2-oxoethyl)amino]propanenitrile
SMILESN#CCCN(CC=O)C1CC1
InChIInChI=1S/C8H12N2O/c9-4-1-5-10(6-7-11)8-2-3-8/h7-8H,1-3,5-6H2
InChIKeyFUUSWWONYDQWGX-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.56
Rot. Bonds5

About 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile

3-[cyclopropyl(2-oxoethyl)amino]propanenitrile (PubChem CID 62037220) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl(2-oxoethyl)amino]propanenitrile
PubChem CID62037220
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-[cyclopropyl(2-oxoethyl)amino]propanenitrile
SMILESN#CCCN(CC=O)C1CC1
InChIInChI=1S/C8H12N2O/c9-4-1-5-10(6-7-11)8-2-3-8/h7-8H,1-3,5-6H2
InChIKeyFUUSWWONYDQWGX-UHFFFAOYSA-N
XLogP0.56
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile (CID 62037220) is 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile is N#CCCN(CC=O)C1CC1.
What is the InChIKey of 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile?
The InChIKey is FUUSWWONYDQWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c9-4-1-5-10(6-7-11)8-2-3-8/h7-8H,1-3,5-6H2.
What are the key properties of 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile?
3-[cyclopropyl(2-oxoethyl)amino]propanenitrile has a molecular weight of 152.20 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2-oxoethyl)amino]propanenitrile is sourced from PubChem (CID 62037220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).