3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol

C13H19N3O4 — CID 171189614

IUPAC3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1[C@H](CCO)N1CCNCC1
InChIInChI=1S/C13H19N3O4/c17-8-3-12(15-6-4-14-5-7-15)11-9-10(18)1-2-13(11)16(19)20/h1-2,9,12,14,17-18H,3-8H2/t12-/m0/s1
InChIKeyPSIMPJZEELWZGQ-LBPRGKRZSA-N
MW281.31 g/mol
LogP0.63
Rot. Bonds5

About 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol

3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol (PubChem CID 171189614) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol.

Molecular Properties

Compound Name3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol
PubChem CID171189614
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1[C@H](CCO)N1CCNCC1
InChIInChI=1S/C13H19N3O4/c17-8-3-12(15-6-4-14-5-7-15)11-9-10(18)1-2-13(11)16(19)20/h1-2,9,12,14,17-18H,3-8H2/t12-/m0/s1
InChIKeyPSIMPJZEELWZGQ-LBPRGKRZSA-N
XLogP0.63
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171278435
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189489
3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
CID 171278432
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189608
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
1-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol?
The IUPAC name of 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol (CID 171189614) is 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol.
What is the SMILES notation for 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol?
The canonical SMILES for 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)cc1[C@H](CCO)N1CCNCC1.
What is the InChIKey of 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol?
The InChIKey is PSIMPJZEELWZGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-8-3-12(15-6-4-14-5-7-15)11-9-10(18)1-2-13(11)16(19)20/h1-2,9,12,14,17-18H,3-8H2/t12-/m0/s1.
What are the key properties of 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol?
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol has a molecular weight of 281.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol is sourced from PubChem (CID 171189614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).