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

C10H12N4O2 — CID 58974109

IUPAC3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile
SMILES[C-]#[N+]CC(=O)N1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C10H12N4O2/c1-12-8-10(16)14-6-4-13(5-7-14)9(15)2-3-11/h2,4-8H2
InChIKeyKUKCXKHSDSDDTI-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.51
Rot. Bonds2

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

3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 58974109) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID58974109
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile
SMILES[C-]#[N+]CC(=O)N1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C10H12N4O2/c1-12-8-10(16)14-6-4-13(5-7-14)9(15)2-3-11/h2,4-8H2
InChIKeyKUKCXKHSDSDDTI-UHFFFAOYSA-N
XLogP-0.51
TPSA68.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile (CID 58974109) is 3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile is [C-]#[N+]CC(=O)N1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is KUKCXKHSDSDDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-12-8-10(16)14-6-4-13(5-7-14)9(15)2-3-11/h2,4-8H2.
What are the key properties of 3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 220.23 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-isocyanoacetyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 58974109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).