5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile

C13H16BrNO2 — CID 62378839

IUPAC5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
SMILESCC(O)c1cc(Br)ccc1OCCCCC#N
InChIInChI=1S/C13H16BrNO2/c1-10(16)12-9-11(14)5-6-13(12)17-8-4-2-3-7-15/h5-6,9-10,16H,2-4,8H2,1H3
InChIKeyTWVPUQFBFHZUEE-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.58
Rot. Bonds6

About 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile

5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile (PubChem CID 62378839) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
PubChem CID62378839
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
SMILESCC(O)c1cc(Br)ccc1OCCCCC#N
InChIInChI=1S/C13H16BrNO2/c1-10(16)12-9-11(14)5-6-13(12)17-8-4-2-3-7-15/h5-6,9-10,16H,2-4,8H2,1H3
InChIKeyTWVPUQFBFHZUEE-UHFFFAOYSA-N
XLogP3.58
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591
1-[5-bromo-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113258
(1R)-1-[5-bromo-2-(3-fluoropropoxy)phenyl]ethanol
CID 81114812
(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol
CID 104863612
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol
CID 104893887
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464
(1R)-1-[5-bromo-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63365910
(1R)-1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 78996570
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
(1S)-1-[5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanol
CID 104564070

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile?
The IUPAC name of 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile (CID 62378839) is 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile is CC(O)c1cc(Br)ccc1OCCCCC#N.
What is the InChIKey of 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile?
The InChIKey is TWVPUQFBFHZUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10(16)12-9-11(14)5-6-13(12)17-8-4-2-3-7-15/h5-6,9-10,16H,2-4,8H2,1H3.
What are the key properties of 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile?
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile has a molecular weight of 298.18 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile is sourced from PubChem (CID 62378839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).