1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile

C16H21NO2 — CID 116842398

IUPAC1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCOc1cc(C2(C#N)CC2(C)C)c(OC)c(C)c1C
InChIInChI=1S/C16H21NO2/c1-10-11(2)14(19-6)12(7-13(10)18-5)16(9-17)8-15(16,3)4/h7H,8H2,1-6H3
InChIKeyYOCXGMXIEAXXSQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.51
Rot. Bonds3

About 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile

1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 116842398) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID116842398
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCOc1cc(C2(C#N)CC2(C)C)c(OC)c(C)c1C
InChIInChI=1S/C16H21NO2/c1-10-11(2)14(19-6)12(7-13(10)18-5)16(9-17)8-15(16,3)4/h7H,8H2,1-6H3
InChIKeyYOCXGMXIEAXXSQ-UHFFFAOYSA-N
XLogP3.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842299
1-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842284
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842265
3-(2,5-dimethoxy-3,4-dimethylphenyl)oxetan-3-ol
CID 116873054
1-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842259
[1-(2,5-dimethoxy-3,4-dimethylphenyl)cyclobutyl]methanamine
CID 117377054
methyl 1-(2,5-dimethoxy-3,4-dimethylphenyl)cyclopropane-1-carboxylate
CID 116964044
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 116842907
2-(4,5-dimethoxy-2,3-dimethylphenyl)-2-methylpyrrolidine
CID 117377238
1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842312
2,2-dimethyl-1-(2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile
CID 116842289

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile (CID 116842398) is 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile is COc1cc(C2(C#N)CC2(C)C)c(OC)c(C)c1C.
What is the InChIKey of 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is YOCXGMXIEAXXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-11(2)14(19-6)12(7-13(10)18-5)16(9-17)8-15(16,3)4/h7H,8H2,1-6H3.
What are the key properties of 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 116842398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).