2-azido-1-phenylpropane-1,3-diol

C9H11N3O2 — CID 14160277

IUPAC2-azido-1-phenylpropane-1,3-diol
SMILES[N-]=[N+]=NC(CO)C(O)c1ccccc1
InChIInChI=1S/C9H11N3O2/c10-12-11-8(6-13)9(14)7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2
InChIKeyBRPSUIGJORFILD-UHFFFAOYSA-N
MW193.21 g/mol
LogP1.39
Rot. Bonds4

About 2-azido-1-phenylpropane-1,3-diol

2-azido-1-phenylpropane-1,3-diol (PubChem CID 14160277) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-azido-1-phenylpropane-1,3-diol.

Molecular Properties

Compound Name2-azido-1-phenylpropane-1,3-diol
PubChem CID14160277
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-azido-1-phenylpropane-1,3-diol
SMILES[N-]=[N+]=NC(CO)C(O)c1ccccc1
InChIInChI=1S/C9H11N3O2/c10-12-11-8(6-13)9(14)7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2
InChIKeyBRPSUIGJORFILD-UHFFFAOYSA-N
XLogP1.39
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-phenylpropane-1,3-diol?
The IUPAC name of 2-azido-1-phenylpropane-1,3-diol (CID 14160277) is 2-azido-1-phenylpropane-1,3-diol.
What is the SMILES notation for 2-azido-1-phenylpropane-1,3-diol?
The canonical SMILES for 2-azido-1-phenylpropane-1,3-diol is [N-]=[N+]=NC(CO)C(O)c1ccccc1.
What is the InChIKey of 2-azido-1-phenylpropane-1,3-diol?
The InChIKey is BRPSUIGJORFILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-12-11-8(6-13)9(14)7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2.
What are the key properties of 2-azido-1-phenylpropane-1,3-diol?
2-azido-1-phenylpropane-1,3-diol has a molecular weight of 193.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-phenylpropane-1,3-diol is sourced from PubChem (CID 14160277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).