[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate

C19H19N3O3 — CID 5060860

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C19H19N3O3/c1-13-11-17(13)19(24)25-12-18(23)20-14-7-9-16(10-8-14)22-21-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,20,23)/b22-21+
InChIKeyWYWKLODTCMKACH-QURGRASLSA-N
MW337.38 g/mol
LogP4.24
Rot. Bonds6

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 5060860) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID5060860
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C19H19N3O3/c1-13-11-17(13)19(24)25-12-18(23)20-14-7-9-16(10-8-14)22-21-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,20,23)/b22-21+
InChIKeyWYWKLODTCMKACH-QURGRASLSA-N
XLogP4.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.24
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] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate (CID 5060860) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is WYWKLODTCMKACH-QURGRASLSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13-11-17(13)19(24)25-12-18(23)20-14-7-9-16(10-8-14)22-21-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,20,23)/b22-21+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 4.24, 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] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 5060860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).