methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate

C9H5BrF2N2O2 — CID 130109076

IUPACmethyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(C#N)nc1Br
InChIInChI=1S/C9H5BrF2N2O2/c1-16-9(15)5-2-4(8(11)12)6(3-13)14-7(5)10/h2,8H,1H3
InChIKeyKTJZCRUFXHISST-UHFFFAOYSA-N
MW291.05 g/mol
LogP2.44
Rot. Bonds2

About methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate

methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 130109076) has the molecular formula C9H5BrF2N2O2 and a molecular weight of 291.05 g/mol. Its IUPAC name is methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID130109076
Molecular FormulaC9H5BrF2N2O2
Molecular Weight291.05 g/mol
Exact Mass289.95
IUPAC Namemethyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(C#N)nc1Br
InChIInChI=1S/C9H5BrF2N2O2/c1-16-9(15)5-2-4(8(11)12)6(3-13)14-7(5)10/h2,8H,1H3
InChIKeyKTJZCRUFXHISST-UHFFFAOYSA-N
XLogP2.44
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.05
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate (CID 130109076) is methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)F)c(C#N)nc1Br.
What is the InChIKey of methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is KTJZCRUFXHISST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2N2O2/c1-16-9(15)5-2-4(8(11)12)6(3-13)14-7(5)10/h2,8H,1H3.
What are the key properties of methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 291.05 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130109076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).