cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate

C8H4BrClFN3O2 — CID 146447150

IUPACcyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate
SMILESN#CCOC(=O)c1nc(Br)c(F)c(N)c1Cl
InChIInChI=1S/C8H4BrClFN3O2/c9-7-4(11)5(13)3(10)6(14-7)8(15)16-2-1-12/h2H2,(H2,13,14)
InChIKeyZFUAWRCTXXCSMA-UHFFFAOYSA-N
MW308.49 g/mol
LogP1.90
Rot. Bonds2

About cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate

cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate (PubChem CID 146447150) has the molecular formula C8H4BrClFN3O2 and a molecular weight of 308.49 g/mol. Its IUPAC name is cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate
PubChem CID146447150
Molecular FormulaC8H4BrClFN3O2
Molecular Weight308.49 g/mol
Exact Mass306.92
IUPAC Namecyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate
SMILESN#CCOC(=O)c1nc(Br)c(F)c(N)c1Cl
InChIInChI=1S/C8H4BrClFN3O2/c9-7-4(11)5(13)3(10)6(14-7)8(15)16-2-1-12/h2H2,(H2,13,14)
InChIKeyZFUAWRCTXXCSMA-UHFFFAOYSA-N
XLogP1.90
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate?
The IUPAC name of cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate (CID 146447150) is cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate?
The canonical SMILES for cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate is N#CCOC(=O)c1nc(Br)c(F)c(N)c1Cl.
What is the InChIKey of cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate?
The InChIKey is ZFUAWRCTXXCSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFN3O2/c9-7-4(11)5(13)3(10)6(14-7)8(15)16-2-1-12/h2H2,(H2,13,14).
What are the key properties of cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate?
cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate has a molecular weight of 308.49 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 146447150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).