1-(2-nitro-4-propan-2-ylphenyl)piperazine

C13H19N3O2 — CID 146771936

IUPAC1-(2-nitro-4-propan-2-ylphenyl)piperazine
SMILESCC(C)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-10(2)11-3-4-12(13(9-11)16(17)18)15-7-5-14-6-8-15/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyRRWWQHODCAMKQS-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.13
Rot. Bonds3

About 1-(2-nitro-4-propan-2-ylphenyl)piperazine

1-(2-nitro-4-propan-2-ylphenyl)piperazine (PubChem CID 146771936) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(2-nitro-4-propan-2-ylphenyl)piperazine.

Molecular Properties

Compound Name1-(2-nitro-4-propan-2-ylphenyl)piperazine
PubChem CID146771936
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(2-nitro-4-propan-2-ylphenyl)piperazine
SMILESCC(C)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-10(2)11-3-4-12(13(9-11)16(17)18)15-7-5-14-6-8-15/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyRRWWQHODCAMKQS-UHFFFAOYSA-N
XLogP2.13
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.13
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-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-(2-tert-butyl-4-propan-2-ylphenyl)piperazine
CID 173108524
N-methyl-2-piperazin-1-yl-5-propan-2-ylaniline
CID 138530542
4-(2-nitro-5-propan-2-ylphenyl)morpholine
CID 155136667
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(2-piperazin-1-yl-5-propan-2-ylphenyl)methanol
CID 138530373

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-propan-2-ylphenyl)piperazine?
The IUPAC name of 1-(2-nitro-4-propan-2-ylphenyl)piperazine (CID 146771936) is 1-(2-nitro-4-propan-2-ylphenyl)piperazine.
What is the SMILES notation for 1-(2-nitro-4-propan-2-ylphenyl)piperazine?
The canonical SMILES for 1-(2-nitro-4-propan-2-ylphenyl)piperazine is CC(C)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-nitro-4-propan-2-ylphenyl)piperazine?
The InChIKey is RRWWQHODCAMKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(2)11-3-4-12(13(9-11)16(17)18)15-7-5-14-6-8-15/h3-4,9-10,14H,5-8H2,1-2H3.
What are the key properties of 1-(2-nitro-4-propan-2-ylphenyl)piperazine?
1-(2-nitro-4-propan-2-ylphenyl)piperazine has a molecular weight of 249.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-propan-2-ylphenyl)piperazine is sourced from PubChem (CID 146771936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).