3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one

C8H11BrN2O3 — CID 171859671

IUPAC3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
SMILESNc1cc(C(O)C(O)CBr)c[nH]c1=O
InChIInChI=1S/C8H11BrN2O3/c9-2-6(12)7(13)4-1-5(10)8(14)11-3-4/h1,3,6-7,12-13H,2,10H2,(H,11,14)
InChIKeyOFLJBZDEFZZPTM-UHFFFAOYSA-N
MW263.09 g/mol
LogP-0.25
Rot. Bonds3

About 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one

3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one (PubChem CID 171859671) has the molecular formula C8H11BrN2O3 and a molecular weight of 263.09 g/mol. Its IUPAC name is 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
PubChem CID171859671
Molecular FormulaC8H11BrN2O3
Molecular Weight263.09 g/mol
Exact Mass262.00
IUPAC Name3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
SMILESNc1cc(C(O)C(O)CBr)c[nH]c1=O
InChIInChI=1S/C8H11BrN2O3/c9-2-6(12)7(13)4-1-5(10)8(14)11-3-4/h1,3,6-7,12-13H,2,10H2,(H,11,14)
InChIKeyOFLJBZDEFZZPTM-UHFFFAOYSA-N
XLogP-0.25
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one
CID 170827810
5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one
CID 171861038
5-(4-amino-1,2-dihydroxybutyl)-3-methyl-1H-pyridin-2-one
CID 171881026
3-hydroxy-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
CID 171872063
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one
CID 171860383
1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol
CID 171859982
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
5-(3-azido-1,2-dihydroxypropyl)-3-hydroxy-1H-pyridin-2-one
CID 170825785
4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutanoic acid
CID 171877672
5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one
CID 171890616
3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile
CID 171901660

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one?
The IUPAC name of 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one (CID 171859671) is 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one?
The canonical SMILES for 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one is Nc1cc(C(O)C(O)CBr)c[nH]c1=O.
What is the InChIKey of 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one?
The InChIKey is OFLJBZDEFZZPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3/c9-2-6(12)7(13)4-1-5(10)8(14)11-3-4/h1,3,6-7,12-13H,2,10H2,(H,11,14).
What are the key properties of 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one?
3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one has a molecular weight of 263.09 g/mol, XLogP of -0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one is sourced from PubChem (CID 171859671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).