3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile

C10H12N4O2 — CID 4597913

IUPAC3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C10H12N4O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-2,5-8H2
InChIKeyKBMOXEMJQQEOFF-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.52
Rot. Bonds2

About 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile

3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 4597913) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID4597913
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C10H12N4O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-2,5-8H2
InChIKeyKBMOXEMJQQEOFF-UHFFFAOYSA-N
XLogP-0.52
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile (CID 4597913) is 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is KBMOXEMJQQEOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-2,5-8H2.
What are the key properties of 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 220.23 g/mol, XLogP of -0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 4597913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).