3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile

C16H14BrNO3 — CID 66738600

IUPAC3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile
SMILESCOCOCc1ccc(Oc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C16H14BrNO3/c1-19-11-20-10-13-5-6-15(8-16(13)17)21-14-4-2-3-12(7-14)9-18/h2-8H,10-11H2,1H3
InChIKeyPEEADGZSYVGTPA-UHFFFAOYSA-N
MW348.20 g/mol
LogP4.23
Rot. Bonds6

About 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile

3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile (PubChem CID 66738600) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile
PubChem CID66738600
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile
SMILESCOCOCc1ccc(Oc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C16H14BrNO3/c1-19-11-20-10-13-5-6-15(8-16(13)17)21-14-4-2-3-12(7-14)9-18/h2-8H,10-11H2,1H3
InChIKeyPEEADGZSYVGTPA-UHFFFAOYSA-N
XLogP4.23
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
CID 82804116
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
3-(4-formylphenoxy)benzonitrile
CID 13238539
3-[4-amino-3-(cyanomethyl)phenoxy]benzonitrile
CID 102624859
3-[3-(dimethylamino)phenoxy]benzonitrile
CID 102818049
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-[(5-bromo-3-pyridinyl)oxy]benzonitrile
CID 73011173

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile?
The IUPAC name of 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile (CID 66738600) is 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile is COCOCc1ccc(Oc2cccc(C#N)c2)cc1Br.
What is the InChIKey of 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile?
The InChIKey is PEEADGZSYVGTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-19-11-20-10-13-5-6-15(8-16(13)17)21-14-4-2-3-12(7-14)9-18/h2-8H,10-11H2,1H3.
What are the key properties of 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile?
3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile has a molecular weight of 348.20 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile is sourced from PubChem (CID 66738600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).