5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile

C13H16BrNO2 — CID 54966373

IUPAC5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
SMILESCOc1ccc(CBr)cc1OCCCCC#N
InChIInChI=1S/C13H16BrNO2/c1-16-12-6-5-11(10-14)9-13(12)17-8-4-2-3-7-15/h5-6,9H,2-4,8,10H2,1H3
InChIKeyNADSIJBCXVDINL-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.66
Rot. Bonds7

About 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile

5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile (PubChem CID 54966373) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
PubChem CID54966373
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
SMILESCOc1ccc(CBr)cc1OCCCCC#N
InChIInChI=1S/C13H16BrNO2/c1-16-12-6-5-11(10-14)9-13(12)17-8-4-2-3-7-15/h5-6,9H,2-4,8,10H2,1H3
InChIKeyNADSIJBCXVDINL-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966057
4-(bromomethyl)-1-(2-fluoroethoxy)-2-methoxybenzene
CID 80694773
4-(bromomethyl)-1-methoxy-2-(2-methylbutoxy)benzene
CID 62103662
5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966259
4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490859
4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
CID 56823435
4-(bromomethyl)-1-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43324734
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164

Frequently Asked Questions

What is the IUPAC name of 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile?
The IUPAC name of 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile (CID 54966373) is 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile.
What is the SMILES notation for 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile?
The canonical SMILES for 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile is COc1ccc(CBr)cc1OCCCCC#N.
What is the InChIKey of 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile?
The InChIKey is NADSIJBCXVDINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-16-12-6-5-11(10-14)9-13(12)17-8-4-2-3-7-15/h5-6,9H,2-4,8,10H2,1H3.
What are the key properties of 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile?
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile has a molecular weight of 298.18 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile is sourced from PubChem (CID 54966373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).