1-azido-3-phenylpropan-2-one

C9H9N3O — CID 14872260

IUPAC1-azido-3-phenylpropan-2-one
SMILES[N-]=[N+]=NCC(=O)Cc1ccccc1
InChIInChI=1S/C9H9N3O/c10-12-11-7-9(13)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCNILTUWAJGGBEL-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.11
Rot. Bonds4

About 1-azido-3-phenylpropan-2-one

1-azido-3-phenylpropan-2-one (PubChem CID 14872260) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-azido-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-azido-3-phenylpropan-2-one
PubChem CID14872260
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1-azido-3-phenylpropan-2-one
SMILES[N-]=[N+]=NCC(=O)Cc1ccccc1
InChIInChI=1S/C9H9N3O/c10-12-11-7-9(13)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCNILTUWAJGGBEL-UHFFFAOYSA-N
XLogP2.11
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
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'}

Analyze 1-azido-3-phenylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azido-3-phenylpropan-2-one?
The IUPAC name of 1-azido-3-phenylpropan-2-one (CID 14872260) is 1-azido-3-phenylpropan-2-one.
What is the SMILES notation for 1-azido-3-phenylpropan-2-one?
The canonical SMILES for 1-azido-3-phenylpropan-2-one is [N-]=[N+]=NCC(=O)Cc1ccccc1.
What is the InChIKey of 1-azido-3-phenylpropan-2-one?
The InChIKey is CNILTUWAJGGBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-12-11-7-9(13)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 1-azido-3-phenylpropan-2-one?
1-azido-3-phenylpropan-2-one has a molecular weight of 175.19 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-phenylpropan-2-one is sourced from PubChem (CID 14872260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).