4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol

C9H12BrClN2O2 — CID 171882359

IUPAC4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc(Br)cnc1Cl
InChIInChI=1S/C9H12BrClN2O2/c10-5-3-6(9(11)13-4-5)8(15)7(14)1-2-12/h3-4,7-8,14-15H,1-2,12H2
InChIKeyGUAGJYGTFKSOLD-UHFFFAOYSA-N
MW295.56 g/mol
LogP1.24
Rot. Bonds4

About 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol

4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol (PubChem CID 171882359) has the molecular formula C9H12BrClN2O2 and a molecular weight of 295.56 g/mol. Its IUPAC name is 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol
PubChem CID171882359
Molecular FormulaC9H12BrClN2O2
Molecular Weight295.56 g/mol
Exact Mass293.98
IUPAC Name4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc(Br)cnc1Cl
InChIInChI=1S/C9H12BrClN2O2/c10-5-3-6(9(11)13-4-5)8(15)7(14)1-2-12/h3-4,7-8,14-15H,1-2,12H2
InChIKeyGUAGJYGTFKSOLD-UHFFFAOYSA-N
XLogP1.24
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.56
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171875194
S-[3-(5-bromo-2-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823036
3-amino-1-(2-amino-5-bromo-3-pyridinyl)propane-1,2-diol
CID 170829105
4-amino-1-(6-chloro-5-methyl-3-pyridinyl)butane-1,2-diol
CID 171880956
6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
CID 171874060
5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
CID 171881681
methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate
CID 165351152
6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile
CID 170817826
4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
CID 171882394
(3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile
CID 130740097
4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
CID 171880949

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol (CID 171882359) is 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol is NCCC(O)C(O)c1cc(Br)cnc1Cl.
What is the InChIKey of 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol?
The InChIKey is GUAGJYGTFKSOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O2/c10-5-3-6(9(11)13-4-5)8(15)7(14)1-2-12/h3-4,7-8,14-15H,1-2,12H2.
What are the key properties of 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol?
4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol has a molecular weight of 295.56 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171882359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).