2-azido-2-phenylethanol

C8H9N3O — CID 522264

IUPAC2-azido-2-phenylethanol
SMILES[N-]=[N+]=NC(CO)c1ccccc1
InChIInChI=1S/C8H9N3O/c9-11-10-8(6-12)7-4-2-1-3-5-7/h1-5,8,12H,6H2
InChIKeyIAMPGUPDKQOGBT-UHFFFAOYSA-N
MW163.18 g/mol
LogP2.03
Rot. Bonds3

About 2-azido-2-phenylethanol

2-azido-2-phenylethanol (PubChem CID 522264) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-azido-2-phenylethanol.

Molecular Properties

Compound Name2-azido-2-phenylethanol
PubChem CID522264
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-azido-2-phenylethanol
SMILES[N-]=[N+]=NC(CO)c1ccccc1
InChIInChI=1S/C8H9N3O/c9-11-10-8(6-12)7-4-2-1-3-5-7/h1-5,8,12H,6H2
InChIKeyIAMPGUPDKQOGBT-UHFFFAOYSA-N
XLogP2.03
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-azido-2-phenylethanol?
The IUPAC name of 2-azido-2-phenylethanol (CID 522264) is 2-azido-2-phenylethanol.
What is the SMILES notation for 2-azido-2-phenylethanol?
The canonical SMILES for 2-azido-2-phenylethanol is [N-]=[N+]=NC(CO)c1ccccc1.
What is the InChIKey of 2-azido-2-phenylethanol?
The InChIKey is IAMPGUPDKQOGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c9-11-10-8(6-12)7-4-2-1-3-5-7/h1-5,8,12H,6H2.
What are the key properties of 2-azido-2-phenylethanol?
2-azido-2-phenylethanol has a molecular weight of 163.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2-phenylethanol is sourced from PubChem (CID 522264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).