4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile

C16H13BrClNO2 — CID 102668773

IUPAC4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
SMILESCOc1cccc(CBr)c1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13BrClNO2/c1-20-15-4-2-3-12(8-17)16(15)21-10-13-6-5-11(9-19)7-14(13)18/h2-7H,8,10H2,1H3
InChIKeyVYPMFSKABPDVBN-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.69
Rot. Bonds5

About 4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile

4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102668773) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102668773
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
SMILESCOc1cccc(CBr)c1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13BrClNO2/c1-20-15-4-2-3-12(8-17)16(15)21-10-13-6-5-11(9-19)7-14(13)18/h2-7H,8,10H2,1H3
InChIKeyVYPMFSKABPDVBN-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

4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
CID 102668801
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668791
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile (CID 102668773) is 4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile is COc1cccc(CBr)c1OCc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is VYPMFSKABPDVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-20-15-4-2-3-12(8-17)16(15)21-10-13-6-5-11(9-19)7-14(13)18/h2-7H,8,10H2,1H3.
What are the key properties of 4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile?
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile 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-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102668773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).