5-(3,5-dimethoxyphenoxy)pentanenitrile

C13H17NO3 — CID 55025373

IUPAC5-(3,5-dimethoxyphenoxy)pentanenitrile
SMILESCOc1cc(OC)cc(OCCCCC#N)c1
InChIInChI=1S/C13H17NO3/c1-15-11-8-12(16-2)10-13(9-11)17-7-5-3-4-6-14/h8-10H,3-5,7H2,1-2H3
InChIKeyGESLYEROMBACOA-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.78
Rot. Bonds7

About 5-(3,5-dimethoxyphenoxy)pentanenitrile

5-(3,5-dimethoxyphenoxy)pentanenitrile (PubChem CID 55025373) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(3,5-dimethoxyphenoxy)pentanenitrile
PubChem CID55025373
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-(3,5-dimethoxyphenoxy)pentanenitrile
SMILESCOc1cc(OC)cc(OCCCCC#N)c1
InChIInChI=1S/C13H17NO3/c1-15-11-8-12(16-2)10-13(9-11)17-7-5-3-4-6-14/h8-10H,3-5,7H2,1-2H3
InChIKeyGESLYEROMBACOA-UHFFFAOYSA-N
XLogP2.78
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
6-(3,4,5-trifluorophenoxy)hexanenitrile
CID 91656735
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
CID 83940113
1-(3-bromopropoxy)-3,5-dimethoxybenzene
CID 12959383
5-(3-amino-5-bromophenoxy)pentanenitrile
CID 103588013
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile
CID 140704386
4-(3,5-dimethoxyphenoxy)-2-(ethylamino)butanenitrile
CID 55168643
5-(3,5-dimethoxyphenoxy)pentan-2-amine
CID 55137875

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenoxy)pentanenitrile?
The IUPAC name of 5-(3,5-dimethoxyphenoxy)pentanenitrile (CID 55025373) is 5-(3,5-dimethoxyphenoxy)pentanenitrile.
What is the SMILES notation for 5-(3,5-dimethoxyphenoxy)pentanenitrile?
The canonical SMILES for 5-(3,5-dimethoxyphenoxy)pentanenitrile is COc1cc(OC)cc(OCCCCC#N)c1.
What is the InChIKey of 5-(3,5-dimethoxyphenoxy)pentanenitrile?
The InChIKey is GESLYEROMBACOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-15-11-8-12(16-2)10-13(9-11)17-7-5-3-4-6-14/h8-10H,3-5,7H2,1-2H3.
What are the key properties of 5-(3,5-dimethoxyphenoxy)pentanenitrile?
5-(3,5-dimethoxyphenoxy)pentanenitrile has a molecular weight of 235.28 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyphenoxy)pentanenitrile is sourced from PubChem (CID 55025373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).