4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile

C16H13BrClNO2 — CID 106792266

IUPAC4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2ccc(CBr)cc2Cl)ccc1C#N
InChIInChI=1S/C16H13BrClNO2/c1-20-16-7-12(2-4-13(16)9-19)10-21-15-5-3-11(8-17)6-14(15)18/h2-7H,8,10H2,1H3
InChIKeyMOJBLQWMMLMPLY-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.69
Rot. Bonds5

About 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile

4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 106792266) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
PubChem CID106792266
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2ccc(CBr)cc2Cl)ccc1C#N
InChIInChI=1S/C16H13BrClNO2/c1-20-16-7-12(2-4-13(16)9-19)10-21-15-5-3-11(8-17)6-14(15)18/h2-7H,8,10H2,1H3
InChIKeyMOJBLQWMMLMPLY-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

2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 65338380
2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906244
4-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788545
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
2-[(3,4-dichlorophenyl)methoxy]-4-methoxybenzonitrile
CID 22683873
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 80698460
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631
5-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344467

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile (CID 106792266) is 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile is COc1cc(COc2ccc(CBr)cc2Cl)ccc1C#N.
What is the InChIKey of 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is MOJBLQWMMLMPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-20-16-7-12(2-4-13(16)9-19)10-21-15-5-3-11(8-17)6-14(15)18/h2-7H,8,10H2,1H3.
What are the key properties of 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile?
4-[[4-(bromomethyl)-2-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 4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106792266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).