1-(2-nitro-6-piperazin-1-ylphenyl)ethanone

C12H15N3O3 — CID 126662095

IUPAC1-(2-nitro-6-piperazin-1-ylphenyl)ethanone
SMILESCC(=O)c1c(N2CCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-9(16)12-10(14-7-5-13-6-8-14)3-2-4-11(12)15(17)18/h2-4,13H,5-8H2,1H3
InChIKeyYYUCRQIDPBJZAE-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.21
Rot. Bonds3

About 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone

1-(2-nitro-6-piperazin-1-ylphenyl)ethanone (PubChem CID 126662095) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-nitro-6-piperazin-1-ylphenyl)ethanone
PubChem CID126662095
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-(2-nitro-6-piperazin-1-ylphenyl)ethanone
SMILESCC(=O)c1c(N2CCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-9(16)12-10(14-7-5-13-6-8-14)3-2-4-11(12)15(17)18/h2-4,13H,5-8H2,1H3
InChIKeyYYUCRQIDPBJZAE-UHFFFAOYSA-N
XLogP1.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(2-chloro-3-nitrophenyl)piperazine
CID 20644619
2-(4-methylpiperazin-1-yl)-6-nitrobenzamide
CID 139779623
methyl 2-nitro-3-piperazin-1-ylbenzoate
CID 176889711
1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
4-methyl-2-nitro-6-piperazin-1-ylphenol
CID 4738823
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
2-carbamoyl-3-piperazin-1-ylbenzoic acid
CID 172739762
1-(2,5-dimethyl-3-nitrophenyl)piperazine
CID 4738795
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone?
The IUPAC name of 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone (CID 126662095) is 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone.
What is the SMILES notation for 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone?
The canonical SMILES for 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone is CC(=O)c1c(N2CCNCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone?
The InChIKey is YYUCRQIDPBJZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9(16)12-10(14-7-5-13-6-8-14)3-2-4-11(12)15(17)18/h2-4,13H,5-8H2,1H3.
What are the key properties of 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone?
1-(2-nitro-6-piperazin-1-ylphenyl)ethanone has a molecular weight of 249.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-6-piperazin-1-ylphenyl)ethanone is sourced from PubChem (CID 126662095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).