(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate

C14H14Br2N2O3 — CID 162039254

IUPAC(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Br)n1.OCc1cccc(Br)n1
InChIInChI=1S/C8H8BrNO2.C6H6BrNO/c1-2-12-8(11)6-4-3-5-7(9)10-6;7-6-3-1-2-5(4-9)8-6/h3-5H,2H2,1H3;1-3,9H,4H2
InChIKeyYXAZWQBIZJLPHH-UHFFFAOYSA-N
MW418.09 g/mol
LogP3.36
Rot. Bonds3

About (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate

(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate (PubChem CID 162039254) has the molecular formula C14H14Br2N2O3 and a molecular weight of 418.09 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate
PubChem CID162039254
Molecular FormulaC14H14Br2N2O3
Molecular Weight418.09 g/mol
Exact Mass415.94
IUPAC Name(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Br)n1.OCc1cccc(Br)n1
InChIInChI=1S/C8H8BrNO2.C6H6BrNO/c1-2-12-8(11)6-4-3-5-7(9)10-6;7-6-3-1-2-5(4-9)8-6/h3-5H,2H2,1H3;1-3,9H,4H2
InChIKeyYXAZWQBIZJLPHH-UHFFFAOYSA-N
XLogP3.36
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
lithium;alumane;ethyl 6-methylpyridine-2-carboxylate;hydride;(6-methyl-2-pyridinyl)methanol
CID 158673964
sodium;ethyl 6-(hydroxymethyl)pyridine-2-carboxylate;6-(hydroxymethyl)pyridine-2-carboxylic acid;methanol;hydroxide
CID 159405801
ethyl 6-[(1S)-1-amino-2-hydroxyethyl]pyridine-2-carboxylate
CID 131869074
ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate
CID 59525632
ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 103874999
methylsulfonyl 6-bromopyridine-2-carboxylate
CID 166518584
ethyl 6-bromo-5-hydroxypyridine-2-carboxylate
CID 117272848
1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
CID 161351278
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171892688

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate?
The IUPAC name of (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate (CID 162039254) is (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate.
What is the SMILES notation for (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate?
The canonical SMILES for (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate is CCOC(=O)c1cccc(Br)n1.OCc1cccc(Br)n1.
What is the InChIKey of (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate?
The InChIKey is YXAZWQBIZJLPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2.C6H6BrNO/c1-2-12-8(11)6-4-3-5-7(9)10-6;7-6-3-1-2-5(4-9)8-6/h3-5H,2H2,1H3;1-3,9H,4H2.
What are the key properties of (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate?
(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate has a molecular weight of 418.09 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate is sourced from PubChem (CID 162039254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).