3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile

C16H12BrNO2 — CID 166973593

IUPAC3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile
SMILESCc1cc(C=O)c(OCc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C16H12BrNO2/c1-11-5-14(9-19)16(7-15(11)17)20-10-13-4-2-3-12(6-13)8-18/h2-7,9H,10H2,1H3
InChIKeyIZKYROSAAVZWGS-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.02
Rot. Bonds4

About 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile

3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile (PubChem CID 166973593) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile
PubChem CID166973593
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile
SMILESCc1cc(C=O)c(OCc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C16H12BrNO2/c1-11-5-14(9-19)16(7-15(11)17)20-10-13-4-2-3-12(6-13)8-18/h2-7,9H,10H2,1H3
InChIKeyIZKYROSAAVZWGS-UHFFFAOYSA-N
XLogP4.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile
CID 138488047
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 135361639
5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonamide
CID 82916267
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
4-[(2-bromo-6-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482392
3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
CID 161048194

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile (CID 166973593) is 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile is Cc1cc(C=O)c(OCc2cccc(C#N)c2)cc1Br.
What is the InChIKey of 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile?
The InChIKey is IZKYROSAAVZWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c1-11-5-14(9-19)16(7-15(11)17)20-10-13-4-2-3-12(6-13)8-18/h2-7,9H,10H2,1H3.
What are the key properties of 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile?
3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile has a molecular weight of 330.18 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 166973593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).