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

C16H24BrCl2N3O4 — CID 171295829

IUPAC4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(Br)cc([C@@H](C2CCOCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H22BrN3O4.2ClH/c17-12-9-13(16(21)14(10-12)20(22)23)15(11-1-7-24-8-2-11)19-5-3-18-4-6-19;;/h9-11,15,18,21H,1-8H2;2*1H/t15-;;/m1../s1
InChIKeyFAQCUJRUDPPTLJ-QCUBGVIVSA-N
MW473.20 g/mol
LogP3.28
Rot. Bonds4

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

4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171295829) has the molecular formula C16H24BrCl2N3O4 and a molecular weight of 473.20 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171295829
Molecular FormulaC16H24BrCl2N3O4
Molecular Weight473.20 g/mol
Exact Mass471.03
IUPAC Name4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(Br)cc([C@@H](C2CCOCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H22BrN3O4.2ClH/c17-12-9-13(16(21)14(10-12)20(22)23)15(11-1-7-24-8-2-11)19-5-3-18-4-6-19;;/h9-11,15,18,21H,1-8H2;2*1H/t15-;;/m1../s1
InChIKeyFAQCUJRUDPPTLJ-QCUBGVIVSA-N
XLogP3.28
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.20
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(R)-oxan-4-yl(piperazin-1-yl)methyl]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

2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297739
2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171299018
4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171295805
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171291034
2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171286163
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171295829) is 4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc(Br)cc([C@@H](C2CCOCC2)N2CCNCC2)c1O.
What is the InChIKey of 4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is FAQCUJRUDPPTLJ-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H22BrN3O4.2ClH/c17-12-9-13(16(21)14(10-12)20(22)23)15(11-1-7-24-8-2-11)19-5-3-18-4-6-19;;/h9-11,15,18,21H,1-8H2;2*1H/t15-;;/m1../s1.
What are the key properties of 4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 473.20 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171295829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).