methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate

C10H12BrNO4 — CID 171860452

IUPACmethyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C(O)C(O)CBr
InChIInChI=1S/C10H12BrNO4/c1-16-10(15)6-2-3-12-5-7(6)9(14)8(13)4-11/h2-3,5,8-9,13-14H,4H2,1H3
InChIKeyAPMUWLAQMMFXBV-UHFFFAOYSA-N
MW290.11 g/mol
LogP0.66
Rot. Bonds4

About methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate

methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate (PubChem CID 171860452) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
PubChem CID171860452
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Namemethyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C(O)C(O)CBr
InChIInChI=1S/C10H12BrNO4/c1-16-10(15)6-2-3-12-5-7(6)9(14)8(13)4-11/h2-3,5,8-9,13-14H,4H2,1H3
InChIKeyAPMUWLAQMMFXBV-UHFFFAOYSA-N
XLogP0.66
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol
CID 171859479
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
CID 170819973
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 171860646
methyl 3-chloropyridine-4-carboxylate
CID 15324397
3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
CID 170822031
3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
CID 171893897
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
CID 88617430
3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol
CID 171861827

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate (CID 171860452) is methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate is COC(=O)c1ccncc1C(O)C(O)CBr.
What is the InChIKey of methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate?
The InChIKey is APMUWLAQMMFXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c1-16-10(15)6-2-3-12-5-7(6)9(14)8(13)4-11/h2-3,5,8-9,13-14H,4H2,1H3.
What are the key properties of methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate?
methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate has a molecular weight of 290.11 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate is sourced from PubChem (CID 171860452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).