(5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol

C26H24BrN5O3 — CID 157094849

IUPAC(5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol
SMILESO=Cc1cncc(-n2cccc2)c1.OCc1cncc(-n2cccc2)c1.OCc1cncc(Br)c1
InChIInChI=1S/C10H10N2O.C10H8N2O.C6H6BrNO/c2*13-8-9-5-10(7-11-6-9)12-3-1-2-4-12;7-6-1-5(4-9)2-8-3-6/h1-7,13H,8H2;1-8H;1-3,9H,4H2
InChIKeyAFBXKZQRHGECHC-UHFFFAOYSA-N
MW534.41 g/mol
LogP4.39
Rot. Bonds5

About (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol

(5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol (PubChem CID 157094849) has the molecular formula C26H24BrN5O3 and a molecular weight of 534.41 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol
PubChem CID157094849
Molecular FormulaC26H24BrN5O3
Molecular Weight534.41 g/mol
Exact Mass533.11
IUPAC Name(5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol
SMILESO=Cc1cncc(-n2cccc2)c1.OCc1cncc(-n2cccc2)c1.OCc1cncc(Br)c1
InChIInChI=1S/C10H10N2O.C10H8N2O.C6H6BrNO/c2*13-8-9-5-10(7-11-6-9)12-3-1-2-4-12;7-6-1-5(4-9)2-8-3-6/h1-7,13H,8H2;1-8H;1-3,9H,4H2
InChIKeyAFBXKZQRHGECHC-UHFFFAOYSA-N
XLogP4.39
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-Bromo-3-pyridinyl)methanol;5-imidazol-1-ylpyridine-3-carbaldehyde;(5-imidazol-1-yl-3-pyridinyl)methanol
CID 157073140
(5-Bromo-3-pyridinyl)methanol;5-pyrazol-1-ylpyridine-3-carbaldehyde;(5-pyrazol-1-yl-3-pyridinyl)methanol
CID 157360691
5-Bromopyridine-3-carboxylic acid;deuterated water;5-deuteriopyridine-3-carboxylic acid;6-deuteriopyridine-3-carboxylic acid;oxolane;pyridine-3-carboxylic acid
CID 157658095
(5-Bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol
CID 159997249
(5-Bromo-3-pyridinyl)methanol;5-pyrrolidin-1-ylpyridine-3-carbaldehyde;(5-pyrrolidin-1-yl-3-pyridinyl)methanol
CID 160031049
3-Bromo-5-isocyanopyridine;3-(chloromethyl)-5-isocyanopyridine;3-ethenyl-5-isocyanopyridine;5-isocyanopyridine-3-carbaldehyde;(5-isocyano-3-pyridinyl)methanol;methane
CID 161545962
2-Bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol
CID 167593689

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol?
The IUPAC name of (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol (CID 157094849) is (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol.
What is the SMILES notation for (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol?
The canonical SMILES for (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol is O=Cc1cncc(-n2cccc2)c1.OCc1cncc(-n2cccc2)c1.OCc1cncc(Br)c1.
What is the InChIKey of (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol?
The InChIKey is AFBXKZQRHGECHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C10H8N2O.C6H6BrNO/c2*13-8-9-5-10(7-11-6-9)12-3-1-2-4-12;7-6-1-5(4-9)2-8-3-6/h1-7,13H,8H2;1-8H;1-3,9H,4H2.
What are the key properties of (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol?
(5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol has a molecular weight of 534.41 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)methanol;5-pyrrol-1-ylpyridine-3-carbaldehyde;(5-pyrrol-1-yl-3-pyridinyl)methanol is sourced from PubChem (CID 157094849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).