3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol

C20H22Br2N2O6 — CID 158597546

IUPAC3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol
SMILESCOc1ncc(Br)cc1C1(C=O)COC1.COc1ncc(Br)cc1C1(CO)COC1
InChIInChI=1S/C10H12BrNO3.C10H10BrNO3/c2*1-14-9-8(2-7(11)3-12-9)10(4-13)5-15-6-10/h2-3,13H,4-6H2,1H3;2-4H,5-6H2,1H3
InChIKeyHVFLKVKJQSEYDI-UHFFFAOYSA-N
MW546.21 g/mol
LogP2.43
Rot. Bonds6

About 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol

3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol (PubChem CID 158597546) has the molecular formula C20H22Br2N2O6 and a molecular weight of 546.21 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol
PubChem CID158597546
Molecular FormulaC20H22Br2N2O6
Molecular Weight546.21 g/mol
Exact Mass543.98
IUPAC Name3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol
SMILESCOc1ncc(Br)cc1C1(C=O)COC1.COc1ncc(Br)cc1C1(CO)COC1
InChIInChI=1S/C10H12BrNO3.C10H10BrNO3/c2*1-14-9-8(2-7(11)3-12-9)10(4-13)5-15-6-10/h2-3,13H,4-6H2,1H3;2-4H,5-6H2,1H3
InChIKeyHVFLKVKJQSEYDI-UHFFFAOYSA-N
XLogP2.43
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[1-(difluoromethyl)cyclobutyl]-2-methoxypyridine;5-bromo-3-[5-(difluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-2-methoxypyridine;2-(5-bromo-2-methoxy-3-pyridinyl)-2-(difluoromethyl)propane-1,3-diol;5-(5-bromo-2-methoxy-3-pyridinyl)-2,2-dimethyl-1,3-dioxane-5-carbaldehyde;[5-(5-bromo-2-methoxy-3-pyridinyl)-2,2-dimethyl-1,3-dioxan-5-yl]methanol
CID 158642172
[3-(5-bromo-2-ethoxy-3-pyridinyl)oxolan-3-yl]methanol
CID 118948736
5-bromo-3-[3-(difluoromethyl)oxetan-3-yl]-2-methoxypyridine
CID 118949148
2-[[5-bromo-3-(3-fluorooxetan-3-yl)-2-pyridinyl]oxy]ethanol
CID 118949142
[3-(2,4,6-trimethoxyphenyl)oxetan-3-yl]methanol
CID 116829748
[3-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]oxetan-3-yl]methanol
CID 116882670
[3-(2,5-difluoro-4-methoxyphenyl)oxetan-3-yl]methanol
CID 116829775
(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid
CID 42553141
5-bromo-3-ethyl-2-(2-methoxyoxiran-2-yl)pyridine
CID 123450530
methyl 3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoate
CID 138114377
N-(5-bromo-2-methoxy-3-pyridinyl)propanamide
CID 71304513
5-bromo-2-methoxypyridine-3-carboxamide
CID 70281718

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol?
The IUPAC name of 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol (CID 158597546) is 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol.
What is the SMILES notation for 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol?
The canonical SMILES for 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol is COc1ncc(Br)cc1C1(C=O)COC1.COc1ncc(Br)cc1C1(CO)COC1.
What is the InChIKey of 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol?
The InChIKey is HVFLKVKJQSEYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3.C10H10BrNO3/c2*1-14-9-8(2-7(11)3-12-9)10(4-13)5-15-6-10/h2-3,13H,4-6H2,1H3;2-4H,5-6H2,1H3.
What are the key properties of 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol?
3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol has a molecular weight of 546.21 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxy-3-pyridinyl)oxetane-3-carbaldehyde;[3-(5-bromo-2-methoxy-3-pyridinyl)oxetan-3-yl]methanol is sourced from PubChem (CID 158597546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).