2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol

C19H18Br3N3O2 — CID 167593689

IUPAC2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol
SMILESCCc1ccc(Br)nc1.O=Cc1ccc(Br)nc1.OCc1ccc(Br)nc1
InChIInChI=1S/C7H8BrN.C6H6BrNO.C6H4BrNO/c1-2-6-3-4-7(8)9-5-6;2*7-6-2-1-5(4-9)3-8-6/h3-5H,2H2,1H3;1-3,9H,4H2;1-4H
InChIKeyITHXTXQSMJVYHK-UHFFFAOYSA-N
MW560.08 g/mol
LogP5.40
Rot. Bonds3

About 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol

2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol (PubChem CID 167593689) has the molecular formula C19H18Br3N3O2 and a molecular weight of 560.08 g/mol. Its IUPAC name is 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol.

Molecular Properties

Compound Name2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol
PubChem CID167593689
Molecular FormulaC19H18Br3N3O2
Molecular Weight560.08 g/mol
Exact Mass556.89
IUPAC Name2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol
SMILESCCc1ccc(Br)nc1.O=Cc1ccc(Br)nc1.OCc1ccc(Br)nc1
InChIInChI=1S/C7H8BrN.C6H6BrNO.C6H4BrNO/c1-2-6-3-4-7(8)9-5-6;2*7-6-2-1-5(4-9)3-8-6/h3-5H,2H2,1H3;1-3,9H,4H2;1-4H
InChIKeyITHXTXQSMJVYHK-UHFFFAOYSA-N
XLogP5.40
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol?
The IUPAC name of 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol (CID 167593689) is 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol.
What is the SMILES notation for 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol?
The canonical SMILES for 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol is CCc1ccc(Br)nc1.O=Cc1ccc(Br)nc1.OCc1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol?
The InChIKey is ITHXTXQSMJVYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN.C6H6BrNO.C6H4BrNO/c1-2-6-3-4-7(8)9-5-6;2*7-6-2-1-5(4-9)3-8-6/h3-5H,2H2,1H3;1-3,9H,4H2;1-4H.
What are the key properties of 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol?
2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol has a molecular weight of 560.08 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-ethylpyridine;6-bromopyridine-3-carbaldehyde;(6-bromo-3-pyridinyl)methanol is sourced from PubChem (CID 167593689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).