ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate

C11H7ClF3N3O3 — CID 86603352

IUPACethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C11H7ClF3N3O3/c1-2-21-10(20)7(18-16)8(19)5-3-4-6(11(13,14)15)17-9(5)12/h3-4H,2H2,1H3
InChIKeyCMETWYNVBQKSPN-UHFFFAOYSA-N
MW321.64 g/mol
LogP2.17
Rot. Bonds4

About ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate

ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate (PubChem CID 86603352) has the molecular formula C11H7ClF3N3O3 and a molecular weight of 321.64 g/mol. Its IUPAC name is ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate
PubChem CID86603352
Molecular FormulaC11H7ClF3N3O3
Molecular Weight321.64 g/mol
Exact Mass321.01
IUPAC Nameethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C11H7ClF3N3O3/c1-2-21-10(20)7(18-16)8(19)5-3-4-6(11(13,14)15)17-9(5)12/h3-4H,2H2,1H3
InChIKeyCMETWYNVBQKSPN-UHFFFAOYSA-N
XLogP2.17
TPSA92.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate (CID 86603352) is ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate?
The InChIKey is CMETWYNVBQKSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O3/c1-2-21-10(20)7(18-16)8(19)5-3-4-6(11(13,14)15)17-9(5)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate?
ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate has a molecular weight of 321.64 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 86603352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).