3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile

C16H19NO2 — CID 167456449

IUPAC3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile
SMILESC=C(C)c1ccccc1C1(C#N)CC(OC)(OC)C1
InChIInChI=1S/C16H19NO2/c1-12(2)13-7-5-6-8-14(13)15(11-17)9-16(10-15,18-3)19-4/h5-8H,1,9-10H2,2-4H3
InChIKeyNTKGWXGBJPHZGD-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.26
Rot. Bonds4

About 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile

3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile (PubChem CID 167456449) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile
PubChem CID167456449
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile
SMILESC=C(C)c1ccccc1C1(C#N)CC(OC)(OC)C1
InChIInChI=1S/C16H19NO2/c1-12(2)13-7-5-6-8-14(13)15(11-17)9-16(10-15,18-3)19-4/h5-8H,1,9-10H2,2-4H3
InChIKeyNTKGWXGBJPHZGD-UHFFFAOYSA-N
XLogP3.26
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile (CID 167456449) is 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile is C=C(C)c1ccccc1C1(C#N)CC(OC)(OC)C1.
What is the InChIKey of 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile?
The InChIKey is NTKGWXGBJPHZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12(2)13-7-5-6-8-14(13)15(11-17)9-16(10-15,18-3)19-4/h5-8H,1,9-10H2,2-4H3.
What are the key properties of 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile?
3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 167456449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).