1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile

C13H15NO2 — CID 84785258

IUPAC1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile
SMILESCOc1c(C2(C#N)CC2)cc(C)c(O)c1C
InChIInChI=1S/C13H15NO2/c1-8-6-10(13(7-14)4-5-13)12(16-3)9(2)11(8)15/h6,15H,4-5H2,1-3H3
InChIKeyBQNAWEVPNVECCR-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.57
Rot. Bonds2

About 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile

1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile (PubChem CID 84785258) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile
PubChem CID84785258
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile
SMILESCOc1c(C2(C#N)CC2)cc(C)c(O)c1C
InChIInChI=1S/C13H15NO2/c1-8-6-10(13(7-14)4-5-13)12(16-3)9(2)11(8)15/h6,15H,4-5H2,1-3H3
InChIKeyBQNAWEVPNVECCR-UHFFFAOYSA-N
XLogP2.57
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile (CID 84785258) is 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile is COc1c(C2(C#N)CC2)cc(C)c(O)c1C.
What is the InChIKey of 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile?
The InChIKey is BQNAWEVPNVECCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-6-10(13(7-14)4-5-13)12(16-3)9(2)11(8)15/h6,15H,4-5H2,1-3H3.
What are the key properties of 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile?
1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 84785258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).