1-(1-nitropropan-2-yl)piperazine

C7H15N3O2 — CID 157095570

IUPAC1-(1-nitropropan-2-yl)piperazine
SMILESCC(C[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C7H15N3O2/c1-7(6-10(11)12)9-4-2-8-3-5-9/h7-8H,2-6H2,1H3
InChIKeyOUOXLBWUEPHIOW-UHFFFAOYSA-N
MW173.22 g/mol
LogP-0.44
Rot. Bonds3

About 1-(1-nitropropan-2-yl)piperazine

1-(1-nitropropan-2-yl)piperazine (PubChem CID 157095570) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is 1-(1-nitropropan-2-yl)piperazine.

Molecular Properties

Compound Name1-(1-nitropropan-2-yl)piperazine
PubChem CID157095570
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Name1-(1-nitropropan-2-yl)piperazine
SMILESCC(C[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C7H15N3O2/c1-7(6-10(11)12)9-4-2-8-3-5-9/h7-8H,2-6H2,1H3
InChIKeyOUOXLBWUEPHIOW-UHFFFAOYSA-N
XLogP-0.44
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 5-0.44
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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Related Compounds

1-(1-iodopropan-2-yl)piperazine
CID 69349965
1-(1-methoxypropan-2-yl)piperazine;dihydrochloride
CID 50988385
1-(4,5-dimethylhexan-2-yl)piperazine
CID 134335221
1-(5-piperazin-1-ylhexan-2-yl)-4-propan-2-ylpiperazine
CID 155105121
1-[1-(1,4,7-triazonan-1-yl)propan-2-yl]-1,4,7-triazonane
CID 22495519
1-heptan-2-ylpiperazine
CID 61464712
(4S)-4-piperazin-1-ylpentan-1-ol
CID 94830721
1-(4-methylsulfanylbutan-2-yl)piperazine
CID 112703762
1-propan-2-ylpiperazine;vanadium
CID 162375922
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
1-[(1R)-1-(2-nitrophenyl)ethyl]piperazine
CID 93464471
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455

Frequently Asked Questions

What is the IUPAC name of 1-(1-nitropropan-2-yl)piperazine?
The IUPAC name of 1-(1-nitropropan-2-yl)piperazine (CID 157095570) is 1-(1-nitropropan-2-yl)piperazine.
What is the SMILES notation for 1-(1-nitropropan-2-yl)piperazine?
The canonical SMILES for 1-(1-nitropropan-2-yl)piperazine is CC(C[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 1-(1-nitropropan-2-yl)piperazine?
The InChIKey is OUOXLBWUEPHIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-7(6-10(11)12)9-4-2-8-3-5-9/h7-8H,2-6H2,1H3.
What are the key properties of 1-(1-nitropropan-2-yl)piperazine?
1-(1-nitropropan-2-yl)piperazine has a molecular weight of 173.22 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-nitropropan-2-yl)piperazine is sourced from PubChem (CID 157095570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).