2-diazo-1-phenylethanone

C8H6N2O — CID 18667

IUPAC2-diazo-1-phenylethanone
SMILES[N-]=[N+]=CC(=O)c1ccccc1
InChIInChI=1S/C8H6N2O/c9-10-6-8(11)7-4-2-1-3-5-7/h1-6H
InChIKeyZSTBZBURMWJKSQ-UHFFFAOYSA-N
MW146.15 g/mol
LogP1.17
Rot. Bonds2

About 2-diazo-1-phenylethanone

2-diazo-1-phenylethanone (PubChem CID 18667) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 2-diazo-1-phenylethanone.

Molecular Properties

Compound Name2-diazo-1-phenylethanone
PubChem CID18667
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name2-diazo-1-phenylethanone
SMILES[N-]=[N+]=CC(=O)c1ccccc1
InChIInChI=1S/C8H6N2O/c9-10-6-8(11)7-4-2-1-3-5-7/h1-6H
InChIKeyZSTBZBURMWJKSQ-UHFFFAOYSA-N
XLogP1.17
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-diazo-1-phenylethanone?
The IUPAC name of 2-diazo-1-phenylethanone (CID 18667) is 2-diazo-1-phenylethanone.
What is the SMILES notation for 2-diazo-1-phenylethanone?
The canonical SMILES for 2-diazo-1-phenylethanone is [N-]=[N+]=CC(=O)c1ccccc1.
What is the InChIKey of 2-diazo-1-phenylethanone?
The InChIKey is ZSTBZBURMWJKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c9-10-6-8(11)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 2-diazo-1-phenylethanone?
2-diazo-1-phenylethanone has a molecular weight of 146.15 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-phenylethanone is sourced from PubChem (CID 18667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).