3-phenyldiazenylbutan-2-one

C10H12N2O — CID 91128190

IUPAC3-phenyldiazenylbutan-2-one
SMILESCC(=O)C(C)/N=N/c1ccccc1
InChIInChI=1S/C10H12N2O/c1-8(9(2)13)11-12-10-6-4-3-5-7-10/h3-8H,1-2H3/b12-11+
InChIKeyMXNUQVAYYIGSEG-VAWYXSNFSA-N
MW176.22 g/mol
LogP2.75
Rot. Bonds3

About 3-phenyldiazenylbutan-2-one

3-phenyldiazenylbutan-2-one (PubChem CID 91128190) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-phenyldiazenylbutan-2-one.

Molecular Properties

Compound Name3-phenyldiazenylbutan-2-one
PubChem CID91128190
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-phenyldiazenylbutan-2-one
SMILESCC(=O)C(C)/N=N/c1ccccc1
InChIInChI=1S/C10H12N2O/c1-8(9(2)13)11-12-10-6-4-3-5-7-10/h3-8H,1-2H3/b12-11+
InChIKeyMXNUQVAYYIGSEG-VAWYXSNFSA-N
XLogP2.75
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-phenyldiazenylbutan-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 3-phenyldiazenylbutan-2-one?
The IUPAC name of 3-phenyldiazenylbutan-2-one (CID 91128190) is 3-phenyldiazenylbutan-2-one.
What is the SMILES notation for 3-phenyldiazenylbutan-2-one?
The canonical SMILES for 3-phenyldiazenylbutan-2-one is CC(=O)C(C)/N=N/c1ccccc1.
What is the InChIKey of 3-phenyldiazenylbutan-2-one?
The InChIKey is MXNUQVAYYIGSEG-VAWYXSNFSA-N. The full InChI is InChI=1S/C10H12N2O/c1-8(9(2)13)11-12-10-6-4-3-5-7-10/h3-8H,1-2H3/b12-11+.
What are the key properties of 3-phenyldiazenylbutan-2-one?
3-phenyldiazenylbutan-2-one has a molecular weight of 176.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyldiazenylbutan-2-one is sourced from PubChem (CID 91128190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).