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

C12H13N3O2 — CID 171879017

IUPAC4-azido-1-(4-ethynylphenyl)butane-1,2-diol
SMILESC#Cc1ccc(C(O)C(O)CCN=[N+]=[N-])cc1
InChIInChI=1S/C12H13N3O2/c1-2-9-3-5-10(6-4-9)12(17)11(16)7-8-14-15-13/h1,3-6,11-12,16-17H,7-8H2
InChIKeyJFEDIXYJZSLQQQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.76
Rot. Bonds5

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

4-azido-1-(4-ethynylphenyl)butane-1,2-diol (PubChem CID 171879017) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-azido-1-(4-ethynylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(4-ethynylphenyl)butane-1,2-diol
PubChem CID171879017
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-azido-1-(4-ethynylphenyl)butane-1,2-diol
SMILESC#Cc1ccc(C(O)C(O)CCN=[N+]=[N-])cc1
InChIInChI=1S/C12H13N3O2/c1-2-9-3-5-10(6-4-9)12(17)11(16)7-8-14-15-13/h1,3-6,11-12,16-17H,7-8H2
InChIKeyJFEDIXYJZSLQQQ-UHFFFAOYSA-N
XLogP1.76
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.76
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
CID 171880417
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
CID 171878981
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171879956
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(4-ethynylphenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(4-ethynylphenyl)butane-1,2-diol (CID 171879017) is 4-azido-1-(4-ethynylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(4-ethynylphenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(4-ethynylphenyl)butane-1,2-diol is C#Cc1ccc(C(O)C(O)CCN=[N+]=[N-])cc1.
What is the InChIKey of 4-azido-1-(4-ethynylphenyl)butane-1,2-diol?
The InChIKey is JFEDIXYJZSLQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-9-3-5-10(6-4-9)12(17)11(16)7-8-14-15-13/h1,3-6,11-12,16-17H,7-8H2.
What are the key properties of 4-azido-1-(4-ethynylphenyl)butane-1,2-diol?
4-azido-1-(4-ethynylphenyl)butane-1,2-diol has a molecular weight of 231.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(4-ethynylphenyl)butane-1,2-diol is sourced from PubChem (CID 171879017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).