2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide

C13H6BrClFN3O — CID 136955240

IUPAC2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide
SMILESN#C/C(=N\c1ccc(F)c(Cl)c1)c1ccnc(Br)c1O
InChIInChI=1S/C13H6BrClFN3O/c14-13-12(20)8(3-4-18-13)11(6-17)19-7-1-2-10(16)9(15)5-7/h1-5,20H/b19-11+
InChIKeyJZWDTOVLMYMKCR-YBFXNURJSA-N
MW354.57 g/mol
LogP3.99
Rot. Bonds2

About 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide

2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide (PubChem CID 136955240) has the molecular formula C13H6BrClFN3O and a molecular weight of 354.57 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide
PubChem CID136955240
Molecular FormulaC13H6BrClFN3O
Molecular Weight354.57 g/mol
Exact Mass352.94
IUPAC Name2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide
SMILESN#C/C(=N\c1ccc(F)c(Cl)c1)c1ccnc(Br)c1O
InChIInChI=1S/C13H6BrClFN3O/c14-13-12(20)8(3-4-18-13)11(6-17)19-7-1-2-10(16)9(15)5-7/h1-5,20H/b19-11+
InChIKeyJZWDTOVLMYMKCR-YBFXNURJSA-N
XLogP3.99
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide?
The IUPAC name of 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide (CID 136955240) is 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide.
What is the SMILES notation for 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide?
The canonical SMILES for 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide is N#C/C(=N\c1ccc(F)c(Cl)c1)c1ccnc(Br)c1O.
What is the InChIKey of 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide?
The InChIKey is JZWDTOVLMYMKCR-YBFXNURJSA-N. The full InChI is InChI=1S/C13H6BrClFN3O/c14-13-12(20)8(3-4-18-13)11(6-17)19-7-1-2-10(16)9(15)5-7/h1-5,20H/b19-11+.
What are the key properties of 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide?
2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide has a molecular weight of 354.57 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-4-fluorophenyl)-3-hydroxypyridine-4-carboximidoyl cyanide is sourced from PubChem (CID 136955240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).