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

C9H11Br2NO2 — CID 171893069

IUPAC4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cccnc1Br
InChIInChI=1S/C9H11Br2NO2/c10-4-3-7(13)8(14)6-2-1-5-12-9(6)11/h1-2,5,7-8,13-14H,3-4H2
InChIKeyKEYWVIVEXGURJB-UHFFFAOYSA-N
MW325.00 g/mol
LogP2.02
Rot. Bonds4

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

4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol (PubChem CID 171893069) has the molecular formula C9H11Br2NO2 and a molecular weight of 325.00 g/mol. Its IUPAC name is 4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
PubChem CID171893069
Molecular FormulaC9H11Br2NO2
Molecular Weight325.00 g/mol
Exact Mass322.92
IUPAC Name4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cccnc1Br
InChIInChI=1S/C9H11Br2NO2/c10-4-3-7(13)8(14)6-2-1-5-12-9(6)11/h1-2,5,7-8,13-14H,3-4H2
InChIKeyKEYWVIVEXGURJB-UHFFFAOYSA-N
XLogP2.02
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.00
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol
CID 171891513
3-azido-1-(2-bromo-3-pyridinyl)propane-1,2-diol
CID 170827081
benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889485
4-bromo-1-isoquinolin-5-ylbutane-1,2-diol
CID 171892229
4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol
CID 171892768
(2S)-2-amino-2-(2-bromo-3-pyridinyl)ethanol
CID 130865139
2-bromo-3-propan-2-ylpyridine
CID 23436869
4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol
CID 171892168
4-chloro-1-(2-methoxy-3-pyridinyl)butane-1,2-diol
CID 171893593
1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
(4R)-4-amino-4-(2-bromo-3-pyridinyl)butan-1-ol
CID 171203504
4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol
CID 171892121

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol (CID 171893069) is 4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol is OC(CCBr)C(O)c1cccnc1Br.
What is the InChIKey of 4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol?
The InChIKey is KEYWVIVEXGURJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO2/c10-4-3-7(13)8(14)6-2-1-5-12-9(6)11/h1-2,5,7-8,13-14H,3-4H2.
What are the key properties of 4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol?
4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol has a molecular weight of 325.00 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171893069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).