5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile

C16H13BrClNO2 — CID 114320911

IUPAC5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2cccc(Cl)c2CBr)cc1C#N
InChIInChI=1S/C16H13BrClNO2/c1-20-15-6-5-11(7-12(15)9-19)10-21-16-4-2-3-14(18)13(16)8-17/h2-7H,8,10H2,1H3
InChIKeyUDWUJCOOGYRYGS-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.69
Rot. Bonds5

About 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile

5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 114320911) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
PubChem CID114320911
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2cccc(Cl)c2CBr)cc1C#N
InChIInChI=1S/C16H13BrClNO2/c1-20-15-6-5-11(7-12(15)9-19)10-21-16-4-2-3-14(18)13(16)8-17/h2-7H,8,10H2,1H3
InChIKeyUDWUJCOOGYRYGS-UHFFFAOYSA-N
XLogP4.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 54.69
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

5-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344467
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882638
4-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788545
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 65338380
5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339533
5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
CID 115956914
2-(bromomethyl)-1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 113277003
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 114321006
5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339485
2-methoxy-5-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 65341087
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile (CID 114320911) is 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile is COc1ccc(COc2cccc(Cl)c2CBr)cc1C#N.
What is the InChIKey of 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is UDWUJCOOGYRYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-20-15-6-5-11(7-12(15)9-19)10-21-16-4-2-3-14(18)13(16)8-17/h2-7H,8,10H2,1H3.
What are the key properties of 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile?
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile has a molecular weight of 366.64 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 114320911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).