ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate

C12H12FN3O2 — CID 135086547

IUPACethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(N=[N+]=[N-])c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c1-2-18-11(17)10-7-12(10,15-16-14)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3
InChIKeyOHDOXYDSOKVKJE-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.91
Rot. Bonds4

About ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate

ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 135086547) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID135086547
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Nameethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(N=[N+]=[N-])c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c1-2-18-11(17)10-7-12(10,15-16-14)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3
InChIKeyOHDOXYDSOKVKJE-UHFFFAOYSA-N
XLogP2.91
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate (CID 135086547) is ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate is CCOC(=O)C1CC1(N=[N+]=[N-])c1ccc(F)cc1.
What is the InChIKey of ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is OHDOXYDSOKVKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-2-18-11(17)10-7-12(10,15-16-14)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azido-2-(4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 135086547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).