ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

C10H19N3O — CID 144539279

IUPACethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCC.CN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C8H13N3O.C2H6/c1-10-4-6-11(7-5-10)8(12)2-3-9;1-2/h2,4-7H2,1H3;1-2H3
InChIKeyRKZBLMXKVJRYJM-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.70
Rot. Bonds1

About ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile (PubChem CID 144539279) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Nameethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
PubChem CID144539279
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Nameethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCC.CN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C8H13N3O.C2H6/c1-10-4-6-11(7-5-10)8(12)2-3-9;1-2/h2,4-7H2,1H3;1-2H3
InChIKeyRKZBLMXKVJRYJM-UHFFFAOYSA-N
XLogP0.70
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
CID 144865507
4-(4-methylpiperazin-1-yl)-4-oxobutanenitrile;propane
CID 144883336
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 71085223
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane
CID 161165311
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
2-cyano-N-(4-methylpiperazin-1-yl)acetamide
CID 3643961
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The IUPAC name of ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile (CID 144539279) is ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile is CC.CN1CCN(C(=O)CC#N)CC1.
What is the InChIKey of ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The InChIKey is RKZBLMXKVJRYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O.C2H6/c1-10-4-6-11(7-5-10)8(12)2-3-9;1-2/h2,4-7H2,1H3;1-2H3.
What are the key properties of ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile has a molecular weight of 197.28 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 144539279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).