2-azido-1-phenylethanone

C8H7N3O — CID 10986553

IUPAC2-azido-1-phenylethanone
SMILES[N-]=[N+]=NCC(=O)c1ccccc1
InChIInChI=1S/C8H7N3O/c9-11-10-6-8(12)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyWRDIOBBSDOAUDU-UHFFFAOYSA-N
MW161.16 g/mol
LogP2.18
Rot. Bonds3

About 2-azido-1-phenylethanone

2-azido-1-phenylethanone (PubChem CID 10986553) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-azido-1-phenylethanone.

Molecular Properties

Compound Name2-azido-1-phenylethanone
PubChem CID10986553
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name2-azido-1-phenylethanone
SMILES[N-]=[N+]=NCC(=O)c1ccccc1
InChIInChI=1S/C8H7N3O/c9-11-10-6-8(12)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyWRDIOBBSDOAUDU-UHFFFAOYSA-N
XLogP2.18
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 52.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-phenylethanone?
The IUPAC name of 2-azido-1-phenylethanone (CID 10986553) is 2-azido-1-phenylethanone.
What is the SMILES notation for 2-azido-1-phenylethanone?
The canonical SMILES for 2-azido-1-phenylethanone is [N-]=[N+]=NCC(=O)c1ccccc1.
What is the InChIKey of 2-azido-1-phenylethanone?
The InChIKey is WRDIOBBSDOAUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c9-11-10-6-8(12)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-azido-1-phenylethanone?
2-azido-1-phenylethanone has a molecular weight of 161.16 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-phenylethanone is sourced from PubChem (CID 10986553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).