4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol

C19H19Br2N3O6 — CID 11918862

IUPAC4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
SMILESCC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cc(Br)ccc2O)N[C@H](c2cc(Br)ccc2O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C19H19Br2N3O6/c1-19(2)17(23(27)28)15(11-7-9(20)3-5-13(11)25)22-16(18(19)24(29)30)12-8-10(21)4-6-14(12)26/h3-8,15-18,22,25-26H,1-2H3/t15-,16-,17+,18+/m1/s1
InChIKeyLGUYRGFXQNABSG-BDXSIMOUSA-N
MW545.18 g/mol
LogP4.33
Rot. Bonds4

About 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol

4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol (PubChem CID 11918862) has the molecular formula C19H19Br2N3O6 and a molecular weight of 545.18 g/mol. Its IUPAC name is 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
PubChem CID11918862
Molecular FormulaC19H19Br2N3O6
Molecular Weight545.18 g/mol
Exact Mass542.96
IUPAC Name4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
SMILESCC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cc(Br)ccc2O)N[C@H](c2cc(Br)ccc2O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C19H19Br2N3O6/c1-19(2)17(23(27)28)15(11-7-9(20)3-5-13(11)25)22-16(18(19)24(29)30)12-8-10(21)4-6-14(12)26/h3-8,15-18,22,25-26H,1-2H3/t15-,16-,17+,18+/m1/s1
InChIKeyLGUYRGFXQNABSG-BDXSIMOUSA-N
XLogP4.33
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.18
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol?
The IUPAC name of 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol (CID 11918862) is 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol.
What is the SMILES notation for 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol is CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2cc(Br)ccc2O)N[C@H](c2cc(Br)ccc2O)[C@@H]1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol?
The InChIKey is LGUYRGFXQNABSG-BDXSIMOUSA-N. The full InChI is InChI=1S/C19H19Br2N3O6/c1-19(2)17(23(27)28)15(11-7-9(20)3-5-13(11)25)22-16(18(19)24(29)30)12-8-10(21)4-6-14(12)26/h3-8,15-18,22,25-26H,1-2H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol?
4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol has a molecular weight of 545.18 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol is sourced from PubChem (CID 11918862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).