4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

C13H16N2O2 — CID 15523870

IUPAC4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
SMILESCOC(CNc1ccc2c(c1)C(C#N)C2)OC
InChIInChI=1S/C13H16N2O2/c1-16-13(17-2)8-15-11-4-3-9-5-10(7-14)12(9)6-11/h3-4,6,10,13,15H,5,8H2,1-2H3
InChIKeyXZVKFFUPGXVJCO-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.88
Rot. Bonds5

About 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile (PubChem CID 15523870) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
PubChem CID15523870
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
SMILESCOC(CNc1ccc2c(c1)C(C#N)C2)OC
InChIInChI=1S/C13H16N2O2/c1-16-13(17-2)8-15-11-4-3-9-5-10(7-14)12(9)6-11/h3-4,6,10,13,15H,5,8H2,1-2H3
InChIKeyXZVKFFUPGXVJCO-UHFFFAOYSA-N
XLogP1.88
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The IUPAC name of 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile (CID 15523870) is 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The canonical SMILES for 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile is COC(CNc1ccc2c(c1)C(C#N)C2)OC.
What is the InChIKey of 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The InChIKey is XZVKFFUPGXVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-16-13(17-2)8-15-11-4-3-9-5-10(7-14)12(9)6-11/h3-4,6,10,13,15H,5,8H2,1-2H3.
What are the key properties of 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethylamino)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile is sourced from PubChem (CID 15523870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).