4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium

C8H9BrNO2+ — CID 59397359

IUPAC4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium
SMILESO[n+]1cccc2c1C(Br)CCO2
InChIInChI=1S/C8H9BrNO2/c9-6-3-5-12-7-2-1-4-10(11)8(6)7/h1-2,4,6,11H,3,5H2/q+1
InChIKeySDHFOLVQRQMRIA-UHFFFAOYSA-N
MW231.07 g/mol
LogP1.43
Rot. Bonds

About 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium

4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium (PubChem CID 59397359) has the molecular formula C8H9BrNO2+ and a molecular weight of 231.07 g/mol. Its IUPAC name is 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium.

Molecular Properties

Compound Name4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium
PubChem CID59397359
Molecular FormulaC8H9BrNO2+
Molecular Weight231.07 g/mol
Exact Mass229.98
IUPAC Name4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium
SMILESO[n+]1cccc2c1C(Br)CCO2
InChIInChI=1S/C8H9BrNO2/c9-6-3-5-12-7-2-1-4-10(11)8(6)7/h1-2,4,6,11H,3,5H2/q+1
InChIKeySDHFOLVQRQMRIA-UHFFFAOYSA-N
XLogP1.43
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.07
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
CID 51669155
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
(5-bromo-3,4-dihydro-2H-chromen-4-yl)methanamine
CID 105422199
31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 10555508
4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
CID 70250695
1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine
CID 13149080
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
2-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 63709217
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
(4R)-N-iodo-3,4-dihydro-2H-chromen-4-amine
CID 163411426
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium?
The IUPAC name of 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium (CID 59397359) is 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium.
What is the SMILES notation for 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium?
The canonical SMILES for 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium is O[n+]1cccc2c1C(Br)CCO2.
What is the InChIKey of 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium?
The InChIKey is SDHFOLVQRQMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrNO2/c9-6-3-5-12-7-2-1-4-10(11)8(6)7/h1-2,4,6,11H,3,5H2/q+1.
What are the key properties of 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium?
4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium has a molecular weight of 231.07 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium is sourced from PubChem (CID 59397359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).