ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate

C11H12ClFN2O2 — CID 90802803

IUPACethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1cc(Cl)ccc1F
InChIInChI=1S/C11H12ClFN2O2/c1-3-17-11(16)7(2)14-15-10-6-8(12)4-5-9(10)13/h4-7H,3H2,1-2H3/b15-14+
InChIKeyDUBVSRZPPGFDKJ-CCEZHUSRSA-N
MW258.68 g/mol
LogP3.51
Rot. Bonds4

About ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate

ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate (PubChem CID 90802803) has the molecular formula C11H12ClFN2O2 and a molecular weight of 258.68 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate
PubChem CID90802803
Molecular FormulaC11H12ClFN2O2
Molecular Weight258.68 g/mol
Exact Mass258.06
IUPAC Nameethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1cc(Cl)ccc1F
InChIInChI=1S/C11H12ClFN2O2/c1-3-17-11(16)7(2)14-15-10-6-8(12)4-5-9(10)13/h4-7H,3H2,1-2H3/b15-14+
InChIKeyDUBVSRZPPGFDKJ-CCEZHUSRSA-N
XLogP3.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 53.51
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'}

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Related Compounds

ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate
CID 123801332
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
CID 114887658
ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
CID 113277353
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate
CID 54515851
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate
CID 55195804
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate?
The IUPAC name of ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate (CID 90802803) is ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate?
The canonical SMILES for ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate is CCOC(=O)C(C)/N=N/c1cc(Cl)ccc1F.
What is the InChIKey of ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate?
The InChIKey is DUBVSRZPPGFDKJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H12ClFN2O2/c1-3-17-11(16)7(2)14-15-10-6-8(12)4-5-9(10)13/h4-7H,3H2,1-2H3/b15-14+.
What are the key properties of ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate?
ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate has a molecular weight of 258.68 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate is sourced from PubChem (CID 90802803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).