1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol

C9H13BrN2O3 — CID 171859982

IUPAC1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol
SMILESCOc1ncc(C(O)C(O)CBr)cc1N
InChIInChI=1S/C9H13BrN2O3/c1-15-9-6(11)2-5(4-12-9)8(14)7(13)3-10/h2,4,7-8,13-14H,3,11H2,1H3
InChIKeyBRYXJXFSKSJOOJ-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.46
Rot. Bonds4

About 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol

1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol (PubChem CID 171859982) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol.

Molecular Properties

Compound Name1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol
PubChem CID171859982
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol
SMILESCOc1ncc(C(O)C(O)CBr)cc1N
InChIInChI=1S/C9H13BrN2O3/c1-15-9-6(11)2-5(4-12-9)8(14)7(13)3-10/h2,4,7-8,13-14H,3,11H2,1H3
InChIKeyBRYXJXFSKSJOOJ-UHFFFAOYSA-N
XLogP0.46
TPSA88.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 171860646
4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901068
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol
CID 171861696
4-amino-1-(5-amino-6-methyl-3-pyridinyl)butane-1,2-diol
CID 171880918
1-(6-amino-5-methoxy-3-pyridinyl)-3-(methylamino)propane-1,2-diol
CID 171857949
1-(5-amino-6-methyl-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873753
1-(3-amino-6-methoxy-2-pyridinyl)-3-bromopropane-1,2-diol
CID 171859985
1-(5-amino-6-chloro-3-pyridinyl)-3-chloropropane-1,2-diol
CID 171861677
5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one
CID 171861038
3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
CID 171859671
1-(3-amino-4-methoxyphenyl)propane-1,2,3-triol
CID 170817978

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol?
The IUPAC name of 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol (CID 171859982) is 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol.
What is the SMILES notation for 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol?
The canonical SMILES for 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol is COc1ncc(C(O)C(O)CBr)cc1N.
What is the InChIKey of 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol?
The InChIKey is BRYXJXFSKSJOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-15-9-6(11)2-5(4-12-9)8(14)7(13)3-10/h2,4,7-8,13-14H,3,11H2,1H3.
What are the key properties of 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol?
1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol has a molecular weight of 277.12 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol is sourced from PubChem (CID 171859982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).