1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile

C13H15NO3 — CID 83713796

IUPAC1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOc1cc(OC)c(C2(C#N)CC2)c(OC)c1
InChIInChI=1S/C13H15NO3/c1-15-9-6-10(16-2)12(11(7-9)17-3)13(8-14)4-5-13/h6-7H,4-5H2,1-3H3
InChIKeyZYYZBIOJEVKYOR-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.27
Rot. Bonds4

About 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile

1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile (PubChem CID 83713796) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile
PubChem CID83713796
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOc1cc(OC)c(C2(C#N)CC2)c(OC)c1
InChIInChI=1S/C13H15NO3/c1-15-9-6-10(16-2)12(11(7-9)17-3)13(8-14)4-5-13/h6-7H,4-5H2,1-3H3
InChIKeyZYYZBIOJEVKYOR-UHFFFAOYSA-N
XLogP2.27
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4,6-dimethoxyphenyl)cyclopropane-1-carbonitrile
CID 84787805
4-(2,4-dimethoxyphenyl)piperidine-4-carbonitrile
CID 82295249
1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920867
2-methyl-2-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile
CID 116841871
1-(2-fluoro-4-hydroxy-6-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84787792
1-(2-methoxy-5-methylphenyl)cyclopropane-1-carbonitrile
CID 43119027
1-[4-(3-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile
CID 169408841
1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carbonitrile
CID 91618990
1-(2-hydroxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 131297017
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110
1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
CID 84809343
1-(2-bromo-4,6-dimethoxyphenyl)cyclopropan-1-amine
CID 84809508

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile (CID 83713796) is 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile is COc1cc(OC)c(C2(C#N)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile?
The InChIKey is ZYYZBIOJEVKYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-15-9-6-10(16-2)12(11(7-9)17-3)13(8-14)4-5-13/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile?
1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 83713796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).