4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile

C16H12BrNO2 — CID 114482394

IUPAC4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(C=O)cc1Br
InChIInChI=1S/C16H12BrNO2/c1-11-6-12(8-18)2-4-14(11)10-20-16-5-3-13(9-19)7-15(16)17/h2-7,9H,10H2,1H3
InChIKeyBASXTEFJNKZEAA-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.02
Rot. Bonds4

About 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile

4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114482394) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
PubChem CID114482394
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(C=O)cc1Br
InChIInChI=1S/C16H12BrNO2/c1-11-6-12(8-18)2-4-14(11)10-20-16-5-3-13(9-19)7-15(16)17/h2-7,9H,10H2,1H3
InChIKeyBASXTEFJNKZEAA-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

4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
CID 102666727
4-[(2-bromo-6-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482392
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile
CID 103760238
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile (CID 114482394) is 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc(C=O)cc1Br.
What is the InChIKey of 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is BASXTEFJNKZEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c1-11-6-12(8-18)2-4-14(11)10-20-16-5-3-13(9-19)7-15(16)17/h2-7,9H,10H2,1H3.
What are the key properties of 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile?
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile 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 4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114482394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).