(4-nitrophenyl)-piperazin-1-ylmethanone

C11H13N3O3 — CID 544791

IUPAC(4-nitrophenyl)-piperazin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCNCC1
InChIInChI=1S/C11H13N3O3/c15-11(13-7-5-12-6-8-13)9-1-3-10(4-2-9)14(16)17/h1-4,12H,5-8H2
InChIKeyHIQSQKKHPVVUEJ-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.64
Rot. Bonds2

About (4-nitrophenyl)-piperazin-1-ylmethanone

(4-nitrophenyl)-piperazin-1-ylmethanone (PubChem CID 544791) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is (4-nitrophenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(4-nitrophenyl)-piperazin-1-ylmethanone
PubChem CID544791
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name(4-nitrophenyl)-piperazin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCNCC1
InChIInChI=1S/C11H13N3O3/c15-11(13-7-5-12-6-8-13)9-1-3-10(4-2-9)14(16)17/h1-4,12H,5-8H2
InChIKeyHIQSQKKHPVVUEJ-UHFFFAOYSA-N
XLogP0.64
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (4-nitrophenyl)-piperazin-1-ylmethanone?
The IUPAC name of (4-nitrophenyl)-piperazin-1-ylmethanone (CID 544791) is (4-nitrophenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for (4-nitrophenyl)-piperazin-1-ylmethanone?
The canonical SMILES for (4-nitrophenyl)-piperazin-1-ylmethanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCNCC1.
What is the InChIKey of (4-nitrophenyl)-piperazin-1-ylmethanone?
The InChIKey is HIQSQKKHPVVUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-11(13-7-5-12-6-8-13)9-1-3-10(4-2-9)14(16)17/h1-4,12H,5-8H2.
What are the key properties of (4-nitrophenyl)-piperazin-1-ylmethanone?
(4-nitrophenyl)-piperazin-1-ylmethanone has a molecular weight of 235.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 544791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).