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

C16H24BrCl2N3O4 — CID 171282331

IUPAC2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(Br)c(O)c([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrN3O4.2ClH/c17-14-10-12(20(22)23)9-13(16(14)21)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-;;/m0../s1
InChIKeyNDZDKBMLAPWZQX-CKUXDGONSA-N
MW473.20 g/mol
LogP3.28
Rot. Bonds4

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

2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171282331) has the molecular formula C16H24BrCl2N3O4 and a molecular weight of 473.20 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171282331
Molecular FormulaC16H24BrCl2N3O4
Molecular Weight473.20 g/mol
Exact Mass471.03
IUPAC Name2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(Br)c(O)c([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C16H22BrN3O4.2ClH/c17-14-10-12(20(22)23)9-13(16(14)21)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-;;/m0../s1
InChIKeyNDZDKBMLAPWZQX-CKUXDGONSA-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'}

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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-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171299018
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
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-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284855

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171282331) is 2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc(Br)c(O)c([C@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is NDZDKBMLAPWZQX-CKUXDGONSA-N. The full InChI is InChI=1S/C16H22BrN3O4.2ClH/c17-14-10-12(20(22)23)9-13(16(14)21)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-;;/m0../s1.
What are the key properties of 2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
2-bromo-4-nitro-6-[(S)-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 2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171282331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).