4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol

C10H12BrN3O3 — CID 171880557

IUPAC4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(Br)cc1O
InChIInChI=1S/C10H12BrN3O3/c11-6-1-2-7(9(16)5-6)10(17)8(15)3-4-13-14-12/h1-2,5,8,10,15-17H,3-4H2
InChIKeyOISXKRSMKARUPJ-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.25
Rot. Bonds5

About 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol

4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol (PubChem CID 171880557) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
PubChem CID171880557
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(Br)cc1O
InChIInChI=1S/C10H12BrN3O3/c11-6-1-2-7(9(16)5-6)10(17)8(15)3-4-13-14-12/h1-2,5,8,10,15-17H,3-4H2
InChIKeyOISXKRSMKARUPJ-UHFFFAOYSA-N
XLogP2.25
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
CID 171879326
4-azido-1-(2-hydroxy-5-methoxyphenyl)butane-1,2-diol
CID 171879327
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879350
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-azido-1-(5-bromo-3-pyridinyl)butane-1,2-diol
CID 171880522
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827165

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol (CID 171880557) is 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccc(Br)cc1O.
What is the InChIKey of 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol?
The InChIKey is OISXKRSMKARUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c11-6-1-2-7(9(16)5-6)10(17)8(15)3-4-13-14-12/h1-2,5,8,10,15-17H,3-4H2.
What are the key properties of 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol?
4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol has a molecular weight of 302.13 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171880557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).