2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile

C13H16BrNO2 — CID 79412082

IUPAC2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H16BrNO2/c1-3-4-10(8-15)13(16)9-5-6-12(17-2)11(14)7-9/h5-7,10,13,16H,3-4H2,1-2H3
InChIKeyTXJHSERZVUEBHS-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.43
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile

2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile (PubChem CID 79412082) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile
PubChem CID79412082
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H16BrNO2/c1-3-4-10(8-15)13(16)9-5-6-12(17-2)11(14)7-9/h5-7,10,13,16H,3-4H2,1-2H3
InChIKeyTXJHSERZVUEBHS-UHFFFAOYSA-N
XLogP3.43
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79413244
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366831
2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79137352
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859158
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116830964
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentan-2-amine
CID 43734058
2-bromo-4-(1-bromodecyl)-1-methoxybenzene
CID 65426016
(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile (CID 79412082) is 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile is CCCC(C#N)C(O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile?
The InChIKey is TXJHSERZVUEBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-4-10(8-15)13(16)9-5-6-12(17-2)11(14)7-9/h5-7,10,13,16H,3-4H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile?
2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile has a molecular weight of 298.18 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile is sourced from PubChem (CID 79412082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).