2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol

C12H16BrN3O3 — CID 171294926

IUPAC2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
SMILESC[C@H](c1cc([N+](=O)[O-])cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C12H16BrN3O3/c1-8(15-4-2-14-3-5-15)10-6-9(16(18)19)7-11(13)12(10)17/h6-8,14,17H,2-5H2,1H3/t8-/m1/s1
InChIKeyWTRHQBAOXPSQKQ-MRVPVSSYSA-N
MW330.18 g/mol
LogP2.03
Rot. Bonds3

About 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol

2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol (PubChem CID 171294926) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
PubChem CID171294926
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
SMILESC[C@H](c1cc([N+](=O)[O-])cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C12H16BrN3O3/c1-8(15-4-2-14-3-5-15)10-6-9(16(18)19)7-11(13)12(10)17/h6-8,14,17H,2-5H2,1H3/t8-/m1/s1
InChIKeyWTRHQBAOXPSQKQ-MRVPVSSYSA-N
XLogP2.03
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303070
4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171295805
2-bromo-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171282337
2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171294957
2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171298115
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298156
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 131473200
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299155
2-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171301507

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol (CID 171294926) is 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol is C[C@H](c1cc([N+](=O)[O-])cc(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol?
The InChIKey is WTRHQBAOXPSQKQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-8(15-4-2-14-3-5-15)10-6-9(16(18)19)7-11(13)12(10)17/h6-8,14,17H,2-5H2,1H3/t8-/m1/s1.
What are the key properties of 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol?
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol has a molecular weight of 330.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171294926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).