1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine

C14H18ClN3O2 — CID 171291021

IUPAC1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C14H18ClN3O2/c1-2-3-13(17-8-6-16-7-9-17)12-10-11(15)4-5-14(12)18(19)20/h2,4-5,10,13,16H,1,3,6-9H2/t13-/m1/s1
InChIKeySTEQIYPLDRLZCP-CYBMUJFWSA-N
MW295.77 g/mol
LogP2.77
Rot. Bonds5

About 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine

1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine (PubChem CID 171291021) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
PubChem CID171291021
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C14H18ClN3O2/c1-2-3-13(17-8-6-16-7-9-17)12-10-11(15)4-5-14(12)18(19)20/h2,4-5,10,13,16H,1,3,6-9H2/t13-/m1/s1
InChIKeySTEQIYPLDRLZCP-CYBMUJFWSA-N
XLogP2.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171303726
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine
CID 171295054
4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171282867
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282435
1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
CID 171294005
1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171295988
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine (CID 171291021) is 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine is C=CC[C@H](c1cc(Cl)ccc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine?
The InChIKey is STEQIYPLDRLZCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-2-3-13(17-8-6-16-7-9-17)12-10-11(15)4-5-14(12)18(19)20/h2,4-5,10,13,16H,1,3,6-9H2/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine?
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine has a molecular weight of 295.77 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171291021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).