1-diazo-1-phenylpropan-2-one

C9H8N2O — CID 72828466

IUPAC1-diazo-1-phenylpropan-2-one
SMILESCC(=O)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H8N2O/c1-7(12)9(11-10)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyOVITUNQNVWGKPS-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.29
Rot. Bonds2

About 1-diazo-1-phenylpropan-2-one

1-diazo-1-phenylpropan-2-one (PubChem CID 72828466) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-diazo-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-diazo-1-phenylpropan-2-one
PubChem CID72828466
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name1-diazo-1-phenylpropan-2-one
SMILESCC(=O)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H8N2O/c1-7(12)9(11-10)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyOVITUNQNVWGKPS-UHFFFAOYSA-N
XLogP1.29
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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 1-diazo-1-phenylpropan-2-one?
The IUPAC name of 1-diazo-1-phenylpropan-2-one (CID 72828466) is 1-diazo-1-phenylpropan-2-one.
What is the SMILES notation for 1-diazo-1-phenylpropan-2-one?
The canonical SMILES for 1-diazo-1-phenylpropan-2-one is CC(=O)C(=[N+]=[N-])c1ccccc1.
What is the InChIKey of 1-diazo-1-phenylpropan-2-one?
The InChIKey is OVITUNQNVWGKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-7(12)9(11-10)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 1-diazo-1-phenylpropan-2-one?
1-diazo-1-phenylpropan-2-one has a molecular weight of 160.18 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-phenylpropan-2-one is sourced from PubChem (CID 72828466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).