4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol

C10H14BrNO3 — CID 171891786

IUPAC4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CCBr)cn1
InChIInChI=1S/C10H14BrNO3/c1-15-9-3-2-7(6-12-9)10(14)8(13)4-5-11/h2-3,6,8,10,13-14H,4-5H2,1H3
InChIKeyNYTQUAAQFGJYDR-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.27
Rot. Bonds5

About 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol

4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol (PubChem CID 171891786) has the molecular formula C10H14BrNO3 and a molecular weight of 276.13 g/mol. Its IUPAC name is 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
PubChem CID171891786
Molecular FormulaC10H14BrNO3
Molecular Weight276.13 g/mol
Exact Mass275.02
IUPAC Name4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CCBr)cn1
InChIInChI=1S/C10H14BrNO3/c1-15-9-3-2-7(6-12-9)10(14)8(13)4-5-11/h2-3,6,8,10,13-14H,4-5H2,1H3
InChIKeyNYTQUAAQFGJYDR-UHFFFAOYSA-N
XLogP1.27
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-dihydroxy-4-(6-methoxy-3-pyridinyl)butyl]acetamide
CID 171882826
bis(6-methoxy-3-pyridinyl)methanol;ethane
CID 145185177
1-(6-methoxy-3-pyridinyl)-2-methylbutan-1-ol
CID 114938063
2-amino-1-(6-methoxy-3-pyridinyl)butan-1-ol
CID 114937489
1-(6-ethoxy-3-pyridinyl)butane-1,2,4-triol
CID 171872420
1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol
CID 59339701
2-methoxy-1-(6-methoxy-3-pyridinyl)ethanol
CID 114937935
methyl 2,3-dihydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 171863841
ethyl (2S,3R)-2-amino-3-hydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 124593930
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
CID 171892259

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol (CID 171891786) is 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol is COc1ccc(C(O)C(O)CCBr)cn1.
What is the InChIKey of 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol?
The InChIKey is NYTQUAAQFGJYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3/c1-15-9-3-2-7(6-12-9)10(14)8(13)4-5-11/h2-3,6,8,10,13-14H,4-5H2,1H3.
What are the key properties of 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol?
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol has a molecular weight of 276.13 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171891786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).