3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile

C9H13N3O2 — CID 24696391

IUPAC3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCC(=O)N1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C9H13N3O2/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2,4-7H2,1H3
InChIKeyYLWBWGYOYWPNAJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.41
Rot. Bonds1

About 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile

3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile (PubChem CID 24696391) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
PubChem CID24696391
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCC(=O)N1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C9H13N3O2/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2,4-7H2,1H3
InChIKeyYLWBWGYOYWPNAJ-UHFFFAOYSA-N
XLogP-0.41
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
CID 144539279
ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
CID 144865507
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile
CID 130659310
3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 58394951
3-oxo-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62205964
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 71085223
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 145226215
3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile
CID 130645008
3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108921786

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile (CID 24696391) is 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile is CC(=O)N1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile?
The InChIKey is YLWBWGYOYWPNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2,4-7H2,1H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile?
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile has a molecular weight of 195.22 g/mol, XLogP of -0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 24696391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).