4-bromo-2-(2-phenoxyethoxy)benzonitrile

C15H12BrNO2 — CID 114902339

IUPAC4-bromo-2-(2-phenoxyethoxy)benzonitrile
SMILESN#Cc1ccc(Br)cc1OCCOc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-13-7-6-12(11-17)15(10-13)19-9-8-18-14-4-2-1-3-5-14/h1-7,10H,8-9H2
InChIKeyAFPBATNCVVZYSQ-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.78
Rot. Bonds5

About 4-bromo-2-(2-phenoxyethoxy)benzonitrile

4-bromo-2-(2-phenoxyethoxy)benzonitrile (PubChem CID 114902339) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-bromo-2-(2-phenoxyethoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2-phenoxyethoxy)benzonitrile
PubChem CID114902339
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name4-bromo-2-(2-phenoxyethoxy)benzonitrile
SMILESN#Cc1ccc(Br)cc1OCCOc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-13-7-6-12(11-17)15(10-13)19-9-8-18-14-4-2-1-3-5-14/h1-7,10H,8-9H2
InChIKeyAFPBATNCVVZYSQ-UHFFFAOYSA-N
XLogP3.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile
CID 114902335
2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
CID 114907120
5-chloro-2-(2-phenoxyethoxy)benzonitrile
CID 20989483
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
4-bromo-2-prop-2-ynoxybenzonitrile
CID 114902407
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
CID 20986331
(1R)-1-[5-bromo-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63365910
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-phenoxyethoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(2-phenoxyethoxy)benzonitrile (CID 114902339) is 4-bromo-2-(2-phenoxyethoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2-phenoxyethoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(2-phenoxyethoxy)benzonitrile is N#Cc1ccc(Br)cc1OCCOc1ccccc1.
What is the InChIKey of 4-bromo-2-(2-phenoxyethoxy)benzonitrile?
The InChIKey is AFPBATNCVVZYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-13-7-6-12(11-17)15(10-13)19-9-8-18-14-4-2-1-3-5-14/h1-7,10H,8-9H2.
What are the key properties of 4-bromo-2-(2-phenoxyethoxy)benzonitrile?
4-bromo-2-(2-phenoxyethoxy)benzonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-phenoxyethoxy)benzonitrile is sourced from PubChem (CID 114902339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).