1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine

C12H16BrN3 — CID 131527981

IUPAC1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cccnc1Br)N1CCNCC1
InChIInChI=1S/C12H16BrN3/c1-2-11(16-8-6-14-7-9-16)10-4-3-5-15-12(10)13/h2-5,11,14H,1,6-9H2/t11-/m0/s1
InChIKeyHYBAZKDRVFJKKB-NSHDSACASA-N
MW282.19 g/mol
LogP1.98
Rot. Bonds3

About 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine

1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine (PubChem CID 131527981) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine
PubChem CID131527981
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cccnc1Br)N1CCNCC1
InChIInChI=1S/C12H16BrN3/c1-2-11(16-8-6-14-7-9-16)10-4-3-5-15-12(10)13/h2-5,11,14H,1,6-9H2/t11-/m0/s1
InChIKeyHYBAZKDRVFJKKB-NSHDSACASA-N
XLogP1.98
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2-chloro-3-pyridinyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273123
1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride
CID 171289099
1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
CID 171289102
1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine
CID 171276504
1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine
CID 171169438
2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131622980
2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171288588
1-[(1R)-1-(2-fluorophenyl)prop-2-enyl]piperazine
CID 102231371
1-[(R)-(2-bromo-3-pyridinyl)-cyclopentylmethyl]piperazine
CID 171289113
4-[(1S)-1-piperazin-1-ylprop-2-enyl]quinoline
CID 171284620
1-[(1R)-1-(2-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171294072
1-[1-(2-phenylphenyl)prop-2-enyl]piperazine
CID 67317637

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine (CID 131527981) is 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine is C=C[C@@H](c1cccnc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine?
The InChIKey is HYBAZKDRVFJKKB-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrN3/c1-2-11(16-8-6-14-7-9-16)10-4-3-5-15-12(10)13/h2-5,11,14H,1,6-9H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine?
1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine has a molecular weight of 282.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine is sourced from PubChem (CID 131527981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).