4-azido-1-(2-azidophenyl)butane-1,2-diol

C10H12N6O2 — CID 171879603

IUPAC4-azido-1-(2-azidophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C10H12N6O2/c11-15-13-6-5-9(17)10(18)7-3-1-2-4-8(7)14-16-12/h1-4,9-10,17-18H,5-6H2
InChIKeyCWYKWQFMPBEASS-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.72
Rot. Bonds6

About 4-azido-1-(2-azidophenyl)butane-1,2-diol

4-azido-1-(2-azidophenyl)butane-1,2-diol (PubChem CID 171879603) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-azido-1-(2-azidophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2-azidophenyl)butane-1,2-diol
PubChem CID171879603
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name4-azido-1-(2-azidophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccccc1N=[N+]=[N-]
InChIInChI=1S/C10H12N6O2/c11-15-13-6-5-9(17)10(18)7-3-1-2-4-8(7)14-16-12/h1-4,9-10,17-18H,5-6H2
InChIKeyCWYKWQFMPBEASS-UHFFFAOYSA-N
XLogP2.72
TPSA137.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
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-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
4-azido-1-(2,3-dimethylphenyl)butane-1,2-diol
CID 171879020
4-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171879991
4-azido-1-isoquinolin-4-ylbutane-1,2-diol
CID 171879688
3-azido-1-(2-isocyanatophenyl)propane-1,2-diol
CID 170826141
4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171879660
1-(2-azidophenyl)but-2-yn-1-ol
CID 45257499
4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol
CID 171878862
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
4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
CID 171880557
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2-azidophenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2-azidophenyl)butane-1,2-diol (CID 171879603) is 4-azido-1-(2-azidophenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2-azidophenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2-azidophenyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccccc1N=[N+]=[N-].
What is the InChIKey of 4-azido-1-(2-azidophenyl)butane-1,2-diol?
The InChIKey is CWYKWQFMPBEASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c11-15-13-6-5-9(17)10(18)7-3-1-2-4-8(7)14-16-12/h1-4,9-10,17-18H,5-6H2.
What are the key properties of 4-azido-1-(2-azidophenyl)butane-1,2-diol?
4-azido-1-(2-azidophenyl)butane-1,2-diol has a molecular weight of 248.25 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2-azidophenyl)butane-1,2-diol is sourced from PubChem (CID 171879603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).