3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile

C13H8BrClN2O — CID 62919246

IUPAC3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H8BrClN2O/c14-11-6-10(15)3-4-13(11)18-8-9-2-1-5-17-12(9)7-16/h1-6H,8H2
InChIKeyHARVQQAJTNCKMH-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.95
Rot. Bonds3

About 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile

3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 62919246) has the molecular formula C13H8BrClN2O and a molecular weight of 323.58 g/mol. Its IUPAC name is 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID62919246
Molecular FormulaC13H8BrClN2O
Molecular Weight323.58 g/mol
Exact Mass321.95
IUPAC Name3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H8BrClN2O/c14-11-6-10(15)3-4-13(11)18-8-9-2-1-5-17-12(9)7-16/h1-6H,8H2
InChIKeyHARVQQAJTNCKMH-UHFFFAOYSA-N
XLogP3.95
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 107658072
3-chloro-4-[(2-cyano-3-pyridinyl)methoxy]benzenesulfonamide
CID 82913966
3-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 55128345
3-[[4-(chloromethyl)-2-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 107691144
3-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62888583
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55200531
3-[(4-chlorophenyl)methoxymethyl]pyridine-2-carbonitrile
CID 65125922
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile
CID 114042653
3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62920278
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 62894966

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile (CID 62919246) is 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1COc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is HARVQQAJTNCKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O/c14-11-6-10(15)3-4-13(11)18-8-9-2-1-5-17-12(9)7-16/h1-6H,8H2.
What are the key properties of 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile?
3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 323.58 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62919246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).