4-azido-1-(3-bromophenyl)butane-1,2-diol

C10H12BrN3O2 — CID 171880515

IUPAC4-azido-1-(3-bromophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cccc(Br)c1
InChIInChI=1S/C10H12BrN3O2/c11-8-3-1-2-7(6-8)10(16)9(15)4-5-13-14-12/h1-3,6,9-10,15-16H,4-5H2
InChIKeyFAZTVPBNQOSAJW-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.54
Rot. Bonds5

About 4-azido-1-(3-bromophenyl)butane-1,2-diol

4-azido-1-(3-bromophenyl)butane-1,2-diol (PubChem CID 171880515) has the molecular formula C10H12BrN3O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 4-azido-1-(3-bromophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(3-bromophenyl)butane-1,2-diol
PubChem CID171880515
Molecular FormulaC10H12BrN3O2
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name4-azido-1-(3-bromophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cccc(Br)c1
InChIInChI=1S/C10H12BrN3O2/c11-8-3-1-2-7(6-8)10(16)9(15)4-5-13-14-12/h1-3,6,9-10,15-16H,4-5H2
InChIKeyFAZTVPBNQOSAJW-UHFFFAOYSA-N
XLogP2.54
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-bromo-3-pyridinyl)butane-1,2-diol
CID 171880522
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
CID 171879992
4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
CID 171880557
3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171879435
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
1-(2-amino-4-pyridinyl)-4-azidobutane-1,2-diol
CID 171878924
4-azido-1-(2-methyl-4-pyridinyl)butane-1,2-diol
CID 171878958
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(3-bromophenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(3-bromophenyl)butane-1,2-diol (CID 171880515) is 4-azido-1-(3-bromophenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(3-bromophenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(3-bromophenyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cccc(Br)c1.
What is the InChIKey of 4-azido-1-(3-bromophenyl)butane-1,2-diol?
The InChIKey is FAZTVPBNQOSAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2/c11-8-3-1-2-7(6-8)10(16)9(15)4-5-13-14-12/h1-3,6,9-10,15-16H,4-5H2.
What are the key properties of 4-azido-1-(3-bromophenyl)butane-1,2-diol?
4-azido-1-(3-bromophenyl)butane-1,2-diol has a molecular weight of 286.13 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(3-bromophenyl)butane-1,2-diol is sourced from PubChem (CID 171880515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).