5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid

C13H13F3N4O4 — CID 86629499

IUPAC5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N4O2.C2HF3O2/c12-8-9-7-10(15(16)17)1-2-11(9)14-5-3-13-4-6-14;3-2(4,5)1(6)7/h1-2,7,13H,3-6H2;(H,6,7)
InChIKeyVIGYZJJSIRLJNI-UHFFFAOYSA-N
MW346.27 g/mol
LogP1.51
Rot. Bonds2

About 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid

5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 86629499) has the molecular formula C13H13F3N4O4 and a molecular weight of 346.27 g/mol. Its IUPAC name is 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID86629499
Molecular FormulaC13H13F3N4O4
Molecular Weight346.27 g/mol
Exact Mass346.09
IUPAC Name5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N4O2.C2HF3O2/c12-8-9-7-10(15(16)17)1-2-11(9)14-5-3-13-4-6-14;3-2(4,5)1(6)7/h1-2,7,13H,3-6H2;(H,6,7)
InChIKeyVIGYZJJSIRLJNI-UHFFFAOYSA-N
XLogP1.51
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid (CID 86629499) is 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cc([N+](=O)[O-])ccc1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VIGYZJJSIRLJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2.C2HF3O2/c12-8-9-7-10(15(16)17)1-2-11(9)14-5-3-13-4-6-14;3-2(4,5)1(6)7/h1-2,7,13H,3-6H2;(H,6,7).
What are the key properties of 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid?
5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 346.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-piperazin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86629499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).