ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate

C12H16BrNO4 — CID 171892688

IUPACethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(O)C(O)CCBr)n1
InChIInChI=1S/C12H16BrNO4/c1-2-18-12(17)9-5-3-4-8(14-9)11(16)10(15)6-7-13/h3-5,10-11,15-16H,2,6-7H2,1H3
InChIKeyZWLXHJXJPZDRLE-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.44
Rot. Bonds6

About ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate

ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate (PubChem CID 171892688) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
PubChem CID171892688
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Nameethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(O)C(O)CCBr)n1
InChIInChI=1S/C12H16BrNO4/c1-2-18-12(17)9-5-3-4-8(14-9)11(16)10(15)6-7-13/h3-5,10-11,15-16H,2,6-7H2,1H3
InChIKeyZWLXHJXJPZDRLE-UHFFFAOYSA-N
XLogP1.44
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171878354
ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate
CID 171885520
ethyl 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyridine-2-carboxylate
CID 171864733
ethyl 6-[hydroxy-(2-hydroxyphenyl)methyl]pyridine-2-carboxylate
CID 135012429
ethyl 6-[(1S)-1-amino-2-hydroxyethyl]pyridine-2-carboxylate
CID 131869074
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
6-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carboxamide
CID 171859983
ethyl 6-(2-aminopropoxy)pyridine-2-carboxylate
CID 155937838
ethyl 6-[2,3-dihydro-1,3-thiazol-4-yl(hydroxy)methyl]pyridine-2-carboxylate
CID 162531782
ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
CID 171892929
ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate
CID 162039254

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate (CID 171892688) is ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate is CCOC(=O)c1cccc(C(O)C(O)CCBr)n1.
What is the InChIKey of ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate?
The InChIKey is ZWLXHJXJPZDRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-2-18-12(17)9-5-3-4-8(14-9)11(16)10(15)6-7-13/h3-5,10-11,15-16H,2,6-7H2,1H3.
What are the key properties of ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate?
ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate has a molecular weight of 318.17 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate is sourced from PubChem (CID 171892688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).