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

C12H18BrCl2N3O3 — CID 171295805

IUPAC4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESC[C@H](c1cc(Br)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16BrN3O3.2ClH/c1-8(15-4-2-14-3-5-15)10-6-9(13)7-11(12(10)17)16(18)19;;/h6-8,14,17H,2-5H2,1H3;2*1H/t8-;;/m1../s1
InChIKeyDZVDFCYNPZTZBH-YCBDHFTFSA-N
MW403.10 g/mol
LogP2.87
Rot. Bonds3

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

4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171295805) has the molecular formula C12H18BrCl2N3O3 and a molecular weight of 403.10 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171295805
Molecular FormulaC12H18BrCl2N3O3
Molecular Weight403.10 g/mol
Exact Mass400.99
IUPAC Name4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESC[C@H](c1cc(Br)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16BrN3O3.2ClH/c1-8(15-4-2-14-3-5-15)10-6-9(13)7-11(12(10)17)16(18)19;;/h6-8,14,17H,2-5H2,1H3;2*1H/t8-;;/m1../s1
InChIKeyDZVDFCYNPZTZBH-YCBDHFTFSA-N
XLogP2.87
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.10
LogP ≤ 52.87
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'}

Analyze 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
CID 171310498
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
1-[(1R)-1-(2-nitrophenyl)ethyl]piperazine
CID 93464471
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299155
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine
CID 171278173
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298156
4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
CID 171301996

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171295805) is 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is C[C@H](c1cc(Br)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is DZVDFCYNPZTZBH-YCBDHFTFSA-N. The full InChI is InChI=1S/C12H16BrN3O3.2ClH/c1-8(15-4-2-14-3-5-15)10-6-9(13)7-11(12(10)17)16(18)19;;/h6-8,14,17H,2-5H2,1H3;2*1H/t8-;;/m1../s1.
What are the key properties of 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 403.10 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171295805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).