(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol

C12H17N3O3 — CID 171182862

IUPAC(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
SMILESO=[N+]([O-])c1cccc([C@@H](CO)N2CCNCC2)c1
InChIInChI=1S/C12H17N3O3/c16-9-12(14-6-4-13-5-7-14)10-2-1-3-11(8-10)15(17)18/h1-3,8,12-13,16H,4-7,9H2/t12-/m1/s1
InChIKeyHTMDXKDHZJFUPX-GFCCVEGCSA-N
MW251.29 g/mol
LogP0.53
Rot. Bonds4

About (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol

(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol (PubChem CID 171182862) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol.

Molecular Properties

Compound Name(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
PubChem CID171182862
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
SMILESO=[N+]([O-])c1cccc([C@@H](CO)N2CCNCC2)c1
InChIInChI=1S/C12H17N3O3/c16-9-12(14-6-4-13-5-7-14)10-2-1-3-11(8-10)15(17)18/h1-3,8,12-13,16H,4-7,9H2/t12-/m1/s1
InChIKeyHTMDXKDHZJFUPX-GFCCVEGCSA-N
XLogP0.53
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
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-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
CID 171272406
1-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
CID 171272408
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde
CID 87551784
(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171183501
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
(2R)-2-(4-chloro-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183496
(2S)-2-phenyl-2-piperazin-1-ylethanol;hydrochloride
CID 171183201
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol?
The IUPAC name of (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol (CID 171182862) is (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol.
What is the SMILES notation for (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol?
The canonical SMILES for (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol is O=[N+]([O-])c1cccc([C@@H](CO)N2CCNCC2)c1.
What is the InChIKey of (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol?
The InChIKey is HTMDXKDHZJFUPX-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-9-12(14-6-4-13-5-7-14)10-2-1-3-11(8-10)15(17)18/h1-3,8,12-13,16H,4-7,9H2/t12-/m1/s1.
What are the key properties of (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol?
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol has a molecular weight of 251.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol is sourced from PubChem (CID 171182862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).