3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile

C13H15NO2 — CID 103566906

IUPAC3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
SMILESC=C(C)CCOc1cc(C#N)cc(OC)c1
InChIInChI=1S/C13H15NO2/c1-10(2)4-5-16-13-7-11(9-14)6-12(8-13)15-3/h6-8H,1,4-5H2,2-3H3
InChIKeyLOSBEWJCUBXZMJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.91
Rot. Bonds5

About 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile

3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile (PubChem CID 103566906) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
PubChem CID103566906
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
SMILESC=C(C)CCOc1cc(C#N)cc(OC)c1
InChIInChI=1S/C13H15NO2/c1-10(2)4-5-16-13-7-11(9-14)6-12(8-13)15-3/h6-8H,1,4-5H2,2-3H3
InChIKeyLOSBEWJCUBXZMJ-UHFFFAOYSA-N
XLogP2.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
ethyl 3-(3-cyano-5-methoxyphenoxy)propanoate
CID 103566190
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
3-methoxy-5-(2-methylidenebutoxy)benzonitrile
CID 103567099
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
2-methyl-6-(3-methylbut-3-enoxy)pyridine-4-carbonitrile
CID 114766998
3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
CID 103567035
2-(3-cyano-5-methoxyphenoxy)ethanesulfonamide
CID 103568365

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile?
The IUPAC name of 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile (CID 103566906) is 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile.
What is the SMILES notation for 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile?
The canonical SMILES for 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile is C=C(C)CCOc1cc(C#N)cc(OC)c1.
What is the InChIKey of 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile?
The InChIKey is LOSBEWJCUBXZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(2)4-5-16-13-7-11(9-14)6-12(8-13)15-3/h6-8H,1,4-5H2,2-3H3.
What are the key properties of 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile?
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile is sourced from PubChem (CID 103566906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).