3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile

C13H7BrCl2N2O — CID 107658072

IUPAC3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H7BrCl2N2O/c14-9-4-11(16)13(5-10(9)15)19-7-8-2-1-3-18-12(8)6-17/h1-5H,7H2
InChIKeyCFARGYZXGBQVSO-UHFFFAOYSA-N
MW358.02 g/mol
LogP4.60
Rot. Bonds3

About 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile

3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 107658072) has the molecular formula C13H7BrCl2N2O and a molecular weight of 358.02 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID107658072
Molecular FormulaC13H7BrCl2N2O
Molecular Weight358.02 g/mol
Exact Mass355.91
IUPAC Name3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H7BrCl2N2O/c14-9-4-11(16)13(5-10(9)15)19-7-8-2-1-3-18-12(8)6-17/h1-5H,7H2
InChIKeyCFARGYZXGBQVSO-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
CID 62919246
3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 55128345
3-chloro-4-[(2-cyano-3-pyridinyl)methoxy]benzenesulfonamide
CID 82913966
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine
CID 107660638
3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62920278
3-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62888583
3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55200531
3-[(3-hydroxynaphthalen-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62894437
3-[[4-(chloromethyl)-2-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 107691144
3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile
CID 102948082
3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile
CID 114042653
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile
CID 62893586

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile (CID 107658072) is 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is CFARGYZXGBQVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2O/c14-9-4-11(16)13(5-10(9)15)19-7-8-2-1-3-18-12(8)6-17/h1-5H,7H2.
What are the key properties of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile?
3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 358.02 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 107658072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).