3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile

C15H10BrNO2 — CID 164566411

IUPAC3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(Br)ccc2C=O)c1
InChIInChI=1S/C15H10BrNO2/c16-14-5-4-13(9-18)15(7-14)19-10-12-3-1-2-11(6-12)8-17/h1-7,9H,10H2
InChIKeyGIAGXUAOOXASIO-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.71
Rot. Bonds4

About 3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile

3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile (PubChem CID 164566411) has the molecular formula C15H10BrNO2 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
PubChem CID164566411
Molecular FormulaC15H10BrNO2
Molecular Weight316.15 g/mol
Exact Mass314.99
IUPAC Name3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(Br)ccc2C=O)c1
InChIInChI=1S/C15H10BrNO2/c16-14-5-4-13(9-18)15(7-14)19-10-12-3-1-2-11(6-12)8-17/h1-7,9H,10H2
InChIKeyGIAGXUAOOXASIO-UHFFFAOYSA-N
XLogP3.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.71
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-formyl-4-methylphenoxy)methyl]benzonitrile
CID 166973593
5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonamide
CID 82916267
5-bromo-2-[(3-cyanophenyl)methoxy]benzenesulfonyl chloride
CID 82910903
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882737
3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile
CID 138488047
4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 58008259
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
4-(5-bromo-2-formylphenoxy)benzonitrile
CID 43364710
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
CID 60623214

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile (CID 164566411) is 3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile is N#Cc1cccc(COc2cc(Br)ccc2C=O)c1.
What is the InChIKey of 3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile?
The InChIKey is GIAGXUAOOXASIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2/c16-14-5-4-13(9-18)15(7-14)19-10-12-3-1-2-11(6-12)8-17/h1-7,9H,10H2.
What are the key properties of 3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile?
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile has a molecular weight of 316.15 g/mol, XLogP of 3.71, 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-formylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 164566411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).