2-azido-1-piperazin-1-ylprop-2-en-1-one

C7H11N5O — CID 177465437

IUPAC2-azido-1-piperazin-1-ylprop-2-en-1-one
SMILESC=C(N=[N+]=[N-])C(=O)N1CCNCC1
InChIInChI=1S/C7H11N5O/c1-6(10-11-8)7(13)12-4-2-9-3-5-12/h9H,1-5H2
InChIKeyNPWPQBLICJEXSH-UHFFFAOYSA-N
MW181.20 g/mol
LogP0.24
Rot. Bonds2

About 2-azido-1-piperazin-1-ylprop-2-en-1-one

2-azido-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 177465437) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 2-azido-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-azido-1-piperazin-1-ylprop-2-en-1-one
PubChem CID177465437
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name2-azido-1-piperazin-1-ylprop-2-en-1-one
SMILESC=C(N=[N+]=[N-])C(=O)N1CCNCC1
InChIInChI=1S/C7H11N5O/c1-6(10-11-8)7(13)12-4-2-9-3-5-12/h9H,1-5H2
InChIKeyNPWPQBLICJEXSH-UHFFFAOYSA-N
XLogP0.24
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of 2-azido-1-piperazin-1-ylprop-2-en-1-one (CID 177465437) is 2-azido-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for 2-azido-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for 2-azido-1-piperazin-1-ylprop-2-en-1-one is C=C(N=[N+]=[N-])C(=O)N1CCNCC1.
What is the InChIKey of 2-azido-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is NPWPQBLICJEXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O/c1-6(10-11-8)7(13)12-4-2-9-3-5-12/h9H,1-5H2.
What are the key properties of 2-azido-1-piperazin-1-ylprop-2-en-1-one?
2-azido-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 181.20 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 177465437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).