6-(5-bromo-2-methoxyphenoxy)hexanenitrile

C13H16BrNO2 — CID 91655464

IUPAC6-(5-bromo-2-methoxyphenoxy)hexanenitrile
SMILESCOc1ccc(Br)cc1OCCCCCC#N
InChIInChI=1S/C13H16BrNO2/c1-16-12-7-6-11(14)10-13(12)17-9-5-3-2-4-8-15/h6-7,10H,2-5,9H2,1H3
InChIKeyHRXQKABLYNGBBZ-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.92
Rot. Bonds7

About 6-(5-bromo-2-methoxyphenoxy)hexanenitrile

6-(5-bromo-2-methoxyphenoxy)hexanenitrile (PubChem CID 91655464) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 6-(5-bromo-2-methoxyphenoxy)hexanenitrile.

Molecular Properties

Compound Name6-(5-bromo-2-methoxyphenoxy)hexanenitrile
PubChem CID91655464
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name6-(5-bromo-2-methoxyphenoxy)hexanenitrile
SMILESCOc1ccc(Br)cc1OCCCCCC#N
InChIInChI=1S/C13H16BrNO2/c1-16-12-7-6-11(14)10-13(12)17-9-5-3-2-4-8-15/h6-7,10H,2-5,9H2,1H3
InChIKeyHRXQKABLYNGBBZ-UHFFFAOYSA-N
XLogP3.92
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.92
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

5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373
5-(5-bromo-2-methoxyphenoxy)pentan-1-ol
CID 155928755
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
CID 62378839
4-bromo-2-(3-fluoropropoxy)-1-methoxybenzene
CID 146460696
4-bromo-1-methoxy-2-(2-methoxyethoxy)benzene
CID 53216998
4-bromo-2-(2-chloroethoxy)-1-methoxybenzene
CID 66602625
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966259
[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
CID 168535628
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile
CID 155271031
4-bromo-1,2-dibutoxybenzene
CID 10870333

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-methoxyphenoxy)hexanenitrile?
The IUPAC name of 6-(5-bromo-2-methoxyphenoxy)hexanenitrile (CID 91655464) is 6-(5-bromo-2-methoxyphenoxy)hexanenitrile.
What is the SMILES notation for 6-(5-bromo-2-methoxyphenoxy)hexanenitrile?
The canonical SMILES for 6-(5-bromo-2-methoxyphenoxy)hexanenitrile is COc1ccc(Br)cc1OCCCCCC#N.
What is the InChIKey of 6-(5-bromo-2-methoxyphenoxy)hexanenitrile?
The InChIKey is HRXQKABLYNGBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-16-12-7-6-11(14)10-13(12)17-9-5-3-2-4-8-15/h6-7,10H,2-5,9H2,1H3.
What are the key properties of 6-(5-bromo-2-methoxyphenoxy)hexanenitrile?
6-(5-bromo-2-methoxyphenoxy)hexanenitrile has a molecular weight of 298.18 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-methoxyphenoxy)hexanenitrile is sourced from PubChem (CID 91655464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).