3-methoxy-5-(2-methylidenebutoxy)benzonitrile

C13H15NO2 — CID 103567099

IUPAC3-methoxy-5-(2-methylidenebutoxy)benzonitrile
SMILESC=C(CC)COc1cc(C#N)cc(OC)c1
InChIInChI=1S/C13H15NO2/c1-4-10(2)9-16-13-6-11(8-14)5-12(7-13)15-3/h5-7H,2,4,9H2,1,3H3
InChIKeyLQXIXOROYPSPDO-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.91
Rot. Bonds5

About 3-methoxy-5-(2-methylidenebutoxy)benzonitrile

3-methoxy-5-(2-methylidenebutoxy)benzonitrile (PubChem CID 103567099) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-methoxy-5-(2-methylidenebutoxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-(2-methylidenebutoxy)benzonitrile
PubChem CID103567099
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-methoxy-5-(2-methylidenebutoxy)benzonitrile
SMILESC=C(CC)COc1cc(C#N)cc(OC)c1
InChIInChI=1S/C13H15NO2/c1-4-10(2)9-16-13-6-11(8-14)5-12(7-13)15-3/h5-7H,2,4,9H2,1,3H3
InChIKeyLQXIXOROYPSPDO-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-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
2-[(3,5-dimethoxyphenoxy)methyl]prop-2-en-1-amine
CID 103067007
2-(3-cyano-5-methoxyphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 103566935
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile
CID 103567984
3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568020
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
3-fluoro-5-(2-methylprop-2-enoxy)benzonitrile
CID 130568488
3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568002

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(2-methylidenebutoxy)benzonitrile?
The IUPAC name of 3-methoxy-5-(2-methylidenebutoxy)benzonitrile (CID 103567099) is 3-methoxy-5-(2-methylidenebutoxy)benzonitrile.
What is the SMILES notation for 3-methoxy-5-(2-methylidenebutoxy)benzonitrile?
The canonical SMILES for 3-methoxy-5-(2-methylidenebutoxy)benzonitrile is C=C(CC)COc1cc(C#N)cc(OC)c1.
What is the InChIKey of 3-methoxy-5-(2-methylidenebutoxy)benzonitrile?
The InChIKey is LQXIXOROYPSPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-10(2)9-16-13-6-11(8-14)5-12(7-13)15-3/h5-7H,2,4,9H2,1,3H3.
What are the key properties of 3-methoxy-5-(2-methylidenebutoxy)benzonitrile?
3-methoxy-5-(2-methylidenebutoxy)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-(2-methylidenebutoxy)benzonitrile is sourced from PubChem (CID 103567099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).