3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile

C13H7BrCl2N2O — CID 59529751

IUPAC3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(CBr)ncc2Cl)c1
InChIInChI=1S/C13H7BrCl2N2O/c14-5-10-4-13(12(16)7-18-10)19-11-2-8(6-17)1-9(15)3-11/h1-4,7H,5H2
InChIKeyVNXFLSWGVWEUDD-UHFFFAOYSA-N
MW358.02 g/mol
LogP4.95
Rot. Bonds3

About 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile

3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile (PubChem CID 59529751) has the molecular formula C13H7BrCl2N2O and a molecular weight of 358.02 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
PubChem CID59529751
Molecular FormulaC13H7BrCl2N2O
Molecular Weight358.02 g/mol
Exact Mass355.91
IUPAC Name3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(CBr)ncc2Cl)c1
InChIInChI=1S/C13H7BrCl2N2O/c14-5-10-4-13(12(16)7-18-10)19-11-2-8(6-17)1-9(15)3-11/h1-4,7H,5H2
InChIKeyVNXFLSWGVWEUDD-UHFFFAOYSA-N
XLogP4.95
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.02
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[(2,6-difluoro-4-pyridinyl)oxy]benzonitrile
CID 68513130
3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile
CID 59225817
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-chloro-5-[[3-chloro-2-oxo-6-(2-pyridin-2-ylethyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 46178784
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25028003
3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile
CID 59225807
3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
CID 56833747
3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile
CID 46869120
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid
CID 123975807

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile (CID 59529751) is 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2cc(CBr)ncc2Cl)c1.
What is the InChIKey of 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile?
The InChIKey is VNXFLSWGVWEUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2O/c14-5-10-4-13(12(16)7-18-10)19-11-2-8(6-17)1-9(15)3-11/h1-4,7H,5H2.
What are the key properties of 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile?
3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile has a molecular weight of 358.02 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile is sourced from PubChem (CID 59529751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).