methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate

C14H9ClF3NO3 — CID 67025376

IUPACmethyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate
SMILESCOC(=O)C1=C(Cl)C(=O)C(c2cccc(C(F)(F)F)c2)C=N1
InChIInChI=1S/C14H9ClF3NO3/c1-22-13(21)11-10(15)12(20)9(6-19-11)7-3-2-4-8(5-7)14(16,17)18/h2-6,9H,1H3
InChIKeyMQGCTHSDWXWWCM-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.07
Rot. Bonds2

About methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate

methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate (PubChem CID 67025376) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate
PubChem CID67025376
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Namemethyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate
SMILESCOC(=O)C1=C(Cl)C(=O)C(c2cccc(C(F)(F)F)c2)C=N1
InChIInChI=1S/C14H9ClF3NO3/c1-22-13(21)11-10(15)12(20)9(6-19-11)7-3-2-4-8(5-7)14(16,17)18/h2-6,9H,1H3
InChIKeyMQGCTHSDWXWWCM-UHFFFAOYSA-N
XLogP3.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate?
The IUPAC name of methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate (CID 67025376) is methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate?
The canonical SMILES for methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate is COC(=O)C1=C(Cl)C(=O)C(c2cccc(C(F)(F)F)c2)C=N1.
What is the InChIKey of methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate?
The InChIKey is MQGCTHSDWXWWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3/c1-22-13(21)11-10(15)12(20)9(6-19-11)7-3-2-4-8(5-7)14(16,17)18/h2-6,9H,1H3.
What are the key properties of methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate?
methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate has a molecular weight of 331.68 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate is sourced from PubChem (CID 67025376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).