ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile

C11H21N3O — CID 176934089

IUPACethane;2-(4-propanoylpiperazin-2-yl)acetonitrile
SMILESCC.CCC(=O)N1CCNC(CC#N)C1
InChIInChI=1S/C9H15N3O.C2H6/c1-2-9(13)12-6-5-11-8(7-12)3-4-10;1-2/h8,11H,2-3,5-7H2,1H3;1-2H3
InChIKeyRIGWWHHWZYDGJW-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.14
Rot. Bonds2

About ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile

ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile (PubChem CID 176934089) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(4-propanoylpiperazin-2-yl)acetonitrile
PubChem CID176934089
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Nameethane;2-(4-propanoylpiperazin-2-yl)acetonitrile
SMILESCC.CCC(=O)N1CCNC(CC#N)C1
InChIInChI=1S/C9H15N3O.C2H6/c1-2-9(13)12-6-5-11-8(7-12)3-4-10;1-2/h8,11H,2-3,5-7H2,1H3;1-2H3
InChIKeyRIGWWHHWZYDGJW-UHFFFAOYSA-N
XLogP1.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile?
The IUPAC name of ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile (CID 176934089) is ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile.
What is the SMILES notation for ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile?
The canonical SMILES for ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile is CC.CCC(=O)N1CCNC(CC#N)C1.
What is the InChIKey of ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile?
The InChIKey is RIGWWHHWZYDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O.C2H6/c1-2-9(13)12-6-5-11-8(7-12)3-4-10;1-2/h8,11H,2-3,5-7H2,1H3;1-2H3.
What are the key properties of ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile?
ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile has a molecular weight of 211.31 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-propanoylpiperazin-2-yl)acetonitrile is sourced from PubChem (CID 176934089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).