phenyldiazenyl butanoate

C10H12N2O2 — CID 21398775

IUPACphenyldiazenyl butanoate
SMILESCCCC(=O)O/N=N/c1ccccc1
InChIInChI=1S/C10H12N2O2/c1-2-6-10(13)14-12-11-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3/b12-11+
InChIKeyYDESVUFYDJGVOI-VAWYXSNFSA-N
MW192.22 g/mol
LogP3.03
Rot. Bonds4

About phenyldiazenyl butanoate

phenyldiazenyl butanoate (PubChem CID 21398775) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is phenyldiazenyl butanoate.

Molecular Properties

Compound Namephenyldiazenyl butanoate
PubChem CID21398775
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Namephenyldiazenyl butanoate
SMILESCCCC(=O)O/N=N/c1ccccc1
InChIInChI=1S/C10H12N2O2/c1-2-6-10(13)14-12-11-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3/b12-11+
InChIKeyYDESVUFYDJGVOI-VAWYXSNFSA-N
XLogP3.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyldiazenyl butanoate?
The IUPAC name of phenyldiazenyl butanoate (CID 21398775) is phenyldiazenyl butanoate.
What is the SMILES notation for phenyldiazenyl butanoate?
The canonical SMILES for phenyldiazenyl butanoate is CCCC(=O)O/N=N/c1ccccc1.
What is the InChIKey of phenyldiazenyl butanoate?
The InChIKey is YDESVUFYDJGVOI-VAWYXSNFSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-2-6-10(13)14-12-11-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3/b12-11+.
What are the key properties of phenyldiazenyl butanoate?
phenyldiazenyl butanoate has a molecular weight of 192.22 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyldiazenyl butanoate is sourced from PubChem (CID 21398775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).