methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C12H9F3N2O2 — CID 170542163

IUPACmethyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILES[C-]#[N+]C1(c2nc(C(F)(F)F)ccc2C(=O)OC)CC1
InChIInChI=1S/C12H9F3N2O2/c1-16-11(5-6-11)9-7(10(18)19-2)3-4-8(17-9)12(13,14)15/h3-4H,5-6H2,2H3
InChIKeyYBKXCZVPSOABBY-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.80
Rot. Bonds2

About methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 170542163) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID170542163
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Namemethyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILES[C-]#[N+]C1(c2nc(C(F)(F)F)ccc2C(=O)OC)CC1
InChIInChI=1S/C12H9F3N2O2/c1-16-11(5-6-11)9-7(10(18)19-2)3-4-8(17-9)12(13,14)15/h3-4H,5-6H2,2H3
InChIKeyYBKXCZVPSOABBY-UHFFFAOYSA-N
XLogP2.80
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 170542163) is methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is [C-]#[N+]C1(c2nc(C(F)(F)F)ccc2C(=O)OC)CC1.
What is the InChIKey of methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is YBKXCZVPSOABBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-16-11(5-6-11)9-7(10(18)19-2)3-4-8(17-9)12(13,14)15/h3-4H,5-6H2,2H3.
What are the key properties of methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 270.21 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-isocyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 170542163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).