5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile

C13H16BrNO3 — CID 54966057

IUPAC5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
SMILESCOc1cc(CO)cc(Br)c1OCCCCC#N
InChIInChI=1S/C13H16BrNO3/c1-17-12-8-10(9-16)7-11(14)13(12)18-6-4-2-3-5-15/h7-8,16H,2-4,6,9H2,1H3
InChIKeyWSHFKSWSFUMRGE-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.02
Rot. Bonds7

About 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile

5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile (PubChem CID 54966057) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
PubChem CID54966057
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
SMILESCOc1cc(CO)cc(Br)c1OCCCCC#N
InChIInChI=1S/C13H16BrNO3/c1-17-12-8-10(9-16)7-11(14)13(12)18-6-4-2-3-5-15/h7-8,16H,2-4,6,9H2,1H3
InChIKeyWSHFKSWSFUMRGE-UHFFFAOYSA-N
XLogP3.02
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43622685
[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol
CID 113473758
[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol
CID 112590025
5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966217
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067
1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
CID 107263393
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile?
The IUPAC name of 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile (CID 54966057) is 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile?
The canonical SMILES for 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile is COc1cc(CO)cc(Br)c1OCCCCC#N.
What is the InChIKey of 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile?
The InChIKey is WSHFKSWSFUMRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-17-12-8-10(9-16)7-11(14)13(12)18-6-4-2-3-5-15/h7-8,16H,2-4,6,9H2,1H3.
What are the key properties of 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile?
5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile has a molecular weight of 314.18 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile is sourced from PubChem (CID 54966057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).