5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile

C13H8Br2N2O — CID 114063698

IUPAC5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile
SMILESN#Cc1cc(CBr)ccc1Oc1cncc(Br)c1
InChIInChI=1S/C13H8Br2N2O/c14-5-9-1-2-13(10(3-9)6-16)18-12-4-11(15)7-17-8-12/h1-4,7-8H,5H2
InChIKeyRWCLRYHWJPCQEX-UHFFFAOYSA-N
MW368.03 g/mol
LogP4.40
Rot. Bonds3

About 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile

5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile (PubChem CID 114063698) has the molecular formula C13H8Br2N2O and a molecular weight of 368.03 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile
PubChem CID114063698
Molecular FormulaC13H8Br2N2O
Molecular Weight368.03 g/mol
Exact Mass365.90
IUPAC Name5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile
SMILESN#Cc1cc(CBr)ccc1Oc1cncc(Br)c1
InChIInChI=1S/C13H8Br2N2O/c14-5-9-1-2-13(10(3-9)6-16)18-12-4-11(15)7-17-8-12/h1-4,7-8H,5H2
InChIKeyRWCLRYHWJPCQEX-UHFFFAOYSA-N
XLogP4.40
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.03
LogP ≤ 54.40
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

4-(bromomethyl)benzene-1,2-dicarbonitrile
CID 18779776
4-bromo-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 114902499
5-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 64602337
3-[(5-bromo-3-pyridinyl)oxy]benzonitrile
CID 73011173
2-[(5-chloro-3-pyridinyl)oxy]-5-fluorobenzonitrile
CID 64602529
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
CID 114063708
3-bromo-4-[(5-bromo-3-pyridinyl)oxy]benzamide
CID 82804888
5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile
CID 114063689
5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 114891101
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile?
The IUPAC name of 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile (CID 114063698) is 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile is N#Cc1cc(CBr)ccc1Oc1cncc(Br)c1.
What is the InChIKey of 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile?
The InChIKey is RWCLRYHWJPCQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2O/c14-5-9-1-2-13(10(3-9)6-16)18-12-4-11(15)7-17-8-12/h1-4,7-8H,5H2.
What are the key properties of 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile?
5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile has a molecular weight of 368.03 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 114063698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).