[2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate

C18H17N3O3 — CID 4042008

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C18H17N3O3/c22-17(12-24-18(23)13-6-7-13)19-14-8-10-16(11-9-14)21-20-15-4-2-1-3-5-15/h1-5,8-11,13H,6-7,12H2,(H,19,22)/b21-20+
InChIKeyUEGFVGOEWBSEFF-QZQOTICOSA-N
MW323.35 g/mol
LogP3.99
Rot. Bonds6

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate (PubChem CID 4042008) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate
PubChem CID4042008
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C18H17N3O3/c22-17(12-24-18(23)13-6-7-13)19-14-8-10-16(11-9-14)21-20-15-4-2-1-3-5-15/h1-5,8-11,13H,6-7,12H2,(H,19,22)/b21-20+
InChIKeyUEGFVGOEWBSEFF-QZQOTICOSA-N
XLogP3.99
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate (CID 4042008) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate is O=C(COC(=O)C1CC1)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate?
The InChIKey is UEGFVGOEWBSEFF-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-17(12-24-18(23)13-6-7-13)19-14-8-10-16(11-9-14)21-20-15-4-2-1-3-5-15/h1-5,8-11,13H,6-7,12H2,(H,19,22)/b21-20+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] cyclopropanecarboxylate is sourced from PubChem (CID 4042008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).