1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine

C14H19N3O2 — CID 171272408

IUPAC1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cccc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C14H19N3O2/c1-2-4-14(16-9-7-15-8-10-16)12-5-3-6-13(11-12)17(18)19/h2-3,5-6,11,14-15H,1,4,7-10H2/t14-/m0/s1
InChIKeyYMMQXZZSFGGOJI-AWEZNQCLSA-N
MW261.32 g/mol
LogP2.12
Rot. Bonds5

About 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine

1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine (PubChem CID 171272408) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
PubChem CID171272408
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cccc([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C14H19N3O2/c1-2-4-14(16-9-7-15-8-10-16)12-5-3-6-13(11-12)17(18)19/h2-3,5-6,11,14-15H,1,4,7-10H2/t14-/m0/s1
InChIKeyYMMQXZZSFGGOJI-AWEZNQCLSA-N
XLogP2.12
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.12
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-[(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
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171182862
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430
2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde
CID 87551784
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299006
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine (CID 171272408) is 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine is C=CC[C@@H](c1cccc([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine?
The InChIKey is YMMQXZZSFGGOJI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-4-14(16-9-7-15-8-10-16)12-5-3-6-13(11-12)17(18)19/h2-3,5-6,11,14-15H,1,4,7-10H2/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine?
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine has a molecular weight of 261.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171272408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).