phenyldiazenyl propanoate

C9H10N2O2 — CID 23162237

IUPACphenyldiazenyl propanoate
SMILESCCC(=O)O/N=N/c1ccccc1
InChIInChI=1S/C9H10N2O2/c1-2-9(12)13-11-10-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b11-10+
InChIKeyPGMKWALILVGONY-ZHACJKMWSA-N
MW178.19 g/mol
LogP2.64
Rot. Bonds3

About phenyldiazenyl propanoate

phenyldiazenyl propanoate (PubChem CID 23162237) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is phenyldiazenyl propanoate.

Molecular Properties

Compound Namephenyldiazenyl propanoate
PubChem CID23162237
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Namephenyldiazenyl propanoate
SMILESCCC(=O)O/N=N/c1ccccc1
InChIInChI=1S/C9H10N2O2/c1-2-9(12)13-11-10-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b11-10+
InChIKeyPGMKWALILVGONY-ZHACJKMWSA-N
XLogP2.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.64
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 propanoate?
The IUPAC name of phenyldiazenyl propanoate (CID 23162237) is phenyldiazenyl propanoate.
What is the SMILES notation for phenyldiazenyl propanoate?
The canonical SMILES for phenyldiazenyl propanoate is CCC(=O)O/N=N/c1ccccc1.
What is the InChIKey of phenyldiazenyl propanoate?
The InChIKey is PGMKWALILVGONY-ZHACJKMWSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-9(12)13-11-10-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b11-10+.
What are the key properties of phenyldiazenyl propanoate?
phenyldiazenyl propanoate has a molecular weight of 178.19 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyldiazenyl propanoate is sourced from PubChem (CID 23162237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).