4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol

C12H10BrNO3 — CID 54520011

IUPAC4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol
SMILES[O-][n+]1ccccc1C(O)c1cc(Br)ccc1O
InChIInChI=1S/C12H10BrNO3/c13-8-4-5-11(15)9(7-8)12(16)10-3-1-2-6-14(10)17/h1-7,12,15-16H
InChIKeyYPDCBBHLGWNSAB-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.87
Rot. Bonds2

About 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol

4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol (PubChem CID 54520011) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol
PubChem CID54520011
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol
SMILES[O-][n+]1ccccc1C(O)c1cc(Br)ccc1O
InChIInChI=1S/C12H10BrNO3/c13-8-4-5-11(15)9(7-8)12(16)10-3-1-2-6-14(10)17/h1-7,12,15-16H
InChIKeyYPDCBBHLGWNSAB-UHFFFAOYSA-N
XLogP1.87
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol (CID 54520011) is 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol is [O-][n+]1ccccc1C(O)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol?
The InChIKey is YPDCBBHLGWNSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-8-4-5-11(15)9(7-8)12(16)10-3-1-2-6-14(10)17/h1-7,12,15-16H.
What are the key properties of 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol?
4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol has a molecular weight of 296.12 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenol is sourced from PubChem (CID 54520011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).