3-azido-1-(2-isocyanatophenyl)propane-1,2-diol

C10H10N4O3 — CID 170826141

IUPAC3-azido-1-(2-isocyanatophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccccc1N=C=O
InChIInChI=1S/C10H10N4O3/c11-14-13-5-9(16)10(17)7-3-1-2-4-8(7)12-6-15/h1-4,9-10,16-17H,5H2
InChIKeyMQOSSGNFKKFIQR-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.36
Rot. Bonds5

About 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol

3-azido-1-(2-isocyanatophenyl)propane-1,2-diol (PubChem CID 170826141) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(2-isocyanatophenyl)propane-1,2-diol
PubChem CID170826141
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name3-azido-1-(2-isocyanatophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccccc1N=C=O
InChIInChI=1S/C10H10N4O3/c11-14-13-5-9(16)10(17)7-3-1-2-4-8(7)12-6-15/h1-4,9-10,16-17H,5H2
InChIKeyMQOSSGNFKKFIQR-UHFFFAOYSA-N
XLogP1.36
TPSA118.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

{2-[(1E)-3,3-Dimethyltriaz-1-en-1-yl]phenyl}methanol
CID 301784
2-Azidobenzhydrol
CID 23443325
1-(2-Azidophenyl)ethanol
CID 10442000
N-[[2-(hydroxymethyl)phenyl]diazenyl]-N-methylacetamide
CID 162414789
1-(5-Amino-2-fluorophenyl)-3-azidopropane-1,2-diol
CID 170825715
1-(4-Amino-2-fluorophenyl)-3-azidopropane-1,2-diol
CID 170825716
1-(3-Amino-5-fluorophenyl)-3-azidopropane-1,2-diol
CID 170825719
1-(4-Amino-3-fluorophenyl)-3-azidopropane-1,2-diol
CID 170825720
1-(2-Amino-5-fluorophenyl)-3-azidopropane-1,2-diol
CID 170825726
1-(2-Amino-4-fluorophenyl)-3-azidopropane-1,2-diol
CID 170825727
1-(2-Amino-3-fluorophenyl)-3-azidopropane-1,2-diol
CID 170825729
1-(3-Amino-4-fluorophenyl)-3-azidopropane-1,2-diol
CID 170825736

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol (CID 170826141) is 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1ccccc1N=C=O.
What is the InChIKey of 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol?
The InChIKey is MQOSSGNFKKFIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c11-14-13-5-9(16)10(17)7-3-1-2-4-8(7)12-6-15/h1-4,9-10,16-17H,5H2.
What are the key properties of 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol?
3-azido-1-(2-isocyanatophenyl)propane-1,2-diol has a molecular weight of 234.22 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(2-isocyanatophenyl)propane-1,2-diol is sourced from PubChem (CID 170826141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).