methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate

C10H11BrFNO4 — CID 171860646

IUPACmethyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CBr)cnc1F
InChIInChI=1S/C10H11BrFNO4/c1-17-10(16)6-2-5(4-13-9(6)12)8(15)7(14)3-11/h2,4,7-8,14-15H,3H2,1H3
InChIKeyRRGWULGYULDLMB-UHFFFAOYSA-N
MW308.10 g/mol
LogP0.80
Rot. Bonds4

About methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate

methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate (PubChem CID 171860646) has the molecular formula C10H11BrFNO4 and a molecular weight of 308.10 g/mol. Its IUPAC name is methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
PubChem CID171860646
Molecular FormulaC10H11BrFNO4
Molecular Weight308.10 g/mol
Exact Mass306.99
IUPAC Namemethyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CBr)cnc1F
InChIInChI=1S/C10H11BrFNO4/c1-17-10(16)6-2-5(4-13-9(6)12)8(15)7(14)3-11/h2,4,7-8,14-15H,3H2,1H3
InChIKeyRRGWULGYULDLMB-UHFFFAOYSA-N
XLogP0.80
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 170822598
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463
methyl 2-amino-5-(4-amino-1,2-dihydroxy-4-oxobutyl)pyridine-3-carboxylate
CID 171899806
methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
CID 171874724
methyl 2-fluoro-5-iodopyridine-3-carboxylate
CID 130882926
methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 171860452
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
CID 171883681
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol
CID 171859982
methyl 2-amino-5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylate
CID 171866731
methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylate
CID 171868795
methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]pyrimidine-2-carboxylate
CID 171858316

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate (CID 171860646) is methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate is COC(=O)c1cc(C(O)C(O)CBr)cnc1F.
What is the InChIKey of methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate?
The InChIKey is RRGWULGYULDLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4/c1-17-10(16)6-2-5(4-13-9(6)12)8(15)7(14)3-11/h2,4,7-8,14-15H,3H2,1H3.
What are the key properties of methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate?
methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate has a molecular weight of 308.10 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 171860646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).