2-(4-bromophenoxy)-5-formylbenzonitrile

C14H8BrNO2 — CID 114063339

IUPAC2-(4-bromophenoxy)-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1Oc1ccc(Br)cc1
InChIInChI=1S/C14H8BrNO2/c15-12-2-4-13(5-3-12)18-14-6-1-10(9-17)7-11(14)8-16/h1-7,9H
InChIKeyZKNSBADFDMWVHE-UHFFFAOYSA-N
MW302.13 g/mol
LogP3.93
Rot. Bonds3

About 2-(4-bromophenoxy)-5-formylbenzonitrile

2-(4-bromophenoxy)-5-formylbenzonitrile (PubChem CID 114063339) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-5-formylbenzonitrile.

Molecular Properties

Compound Name2-(4-bromophenoxy)-5-formylbenzonitrile
PubChem CID114063339
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name2-(4-bromophenoxy)-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1Oc1ccc(Br)cc1
InChIInChI=1S/C14H8BrNO2/c15-12-2-4-13(5-3-12)18-14-6-1-10(9-17)7-11(14)8-16/h1-7,9H
InChIKeyZKNSBADFDMWVHE-UHFFFAOYSA-N
XLogP3.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.93
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

2-(5-bromo-2-fluorophenoxy)-5-formylbenzonitrile
CID 114063362
5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
CID 86724189
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
2-(4-formylphenoxy)benzene-1,4-dicarbonitrile
CID 175192999
2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
CID 87170517
2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile
CID 123808636
4-(4-bromo-2-fluorophenoxy)benzaldehyde
CID 15143249
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
3-(4-bromophenoxy)benzaldehyde
CID 12874363

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-5-formylbenzonitrile?
The IUPAC name of 2-(4-bromophenoxy)-5-formylbenzonitrile (CID 114063339) is 2-(4-bromophenoxy)-5-formylbenzonitrile.
What is the SMILES notation for 2-(4-bromophenoxy)-5-formylbenzonitrile?
The canonical SMILES for 2-(4-bromophenoxy)-5-formylbenzonitrile is N#Cc1cc(C=O)ccc1Oc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-5-formylbenzonitrile?
The InChIKey is ZKNSBADFDMWVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-12-2-4-13(5-3-12)18-14-6-1-10(9-17)7-11(14)8-16/h1-7,9H.
What are the key properties of 2-(4-bromophenoxy)-5-formylbenzonitrile?
2-(4-bromophenoxy)-5-formylbenzonitrile has a molecular weight of 302.13 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-5-formylbenzonitrile is sourced from PubChem (CID 114063339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).