4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol

C13H19N3O4 — CID 171189473

IUPAC4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc([C@H](CCO)N2CCNCC2)ccc1O
InChIInChI=1S/C13H19N3O4/c17-8-3-11(15-6-4-14-5-7-15)10-1-2-13(18)12(9-10)16(19)20/h1-2,9,11,14,17-18H,3-8H2/t11-/m0/s1
InChIKeyCGRFOTWFAMWSRW-NSHDSACASA-N
MW281.31 g/mol
LogP0.63
Rot. Bonds5

About 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol

4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol (PubChem CID 171189473) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
PubChem CID171189473
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
SMILESO=[N+]([O-])c1cc([C@H](CCO)N2CCNCC2)ccc1O
InChIInChI=1S/C13H19N3O4/c17-8-3-11(15-6-4-14-5-7-15)10-1-2-13(18)12(9-10)16(19)20/h1-2,9,11,14,17-18H,3-8H2/t11-/m0/s1
InChIKeyCGRFOTWFAMWSRW-NSHDSACASA-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

2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
(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
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol
CID 171189614
(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171183501
2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273883
(2R)-2-(4-chloro-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183496
2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171273881
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol?
The IUPAC name of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol (CID 171189473) is 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol.
What is the SMILES notation for 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol?
The canonical SMILES for 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol is O=[N+]([O-])c1cc([C@H](CCO)N2CCNCC2)ccc1O.
What is the InChIKey of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol?
The InChIKey is CGRFOTWFAMWSRW-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O4/c17-8-3-11(15-6-4-14-5-7-15)10-1-2-13(18)12(9-10)16(19)20/h1-2,9,11,14,17-18H,3-8H2/t11-/m0/s1.
What are the key properties of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol?
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-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 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol is sourced from PubChem (CID 171189473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).