azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene

C16H19NO2 — CID 67741976

IUPACazane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1ccc(C2Cc3ccccc32)cc1OC.N
InChIInChI=1S/C16H16O2.H3N/c1-17-15-8-7-12(10-16(15)18-2)14-9-11-5-3-4-6-13(11)14;/h3-8,10,14H,9H2,1-2H3;1H3
InChIKeyVSXNBJAAVURFKH-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.55
Rot. Bonds3

About azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene

azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 67741976) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Nameazane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID67741976
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameazane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1ccc(C2Cc3ccccc32)cc1OC.N
InChIInChI=1S/C16H16O2.H3N/c1-17-15-8-7-12(10-16(15)18-2)14-9-11-5-3-4-6-13(11)14;/h3-8,10,14H,9H2,1-2H3;1H3
InChIKeyVSXNBJAAVURFKH-UHFFFAOYSA-N
XLogP3.55
TPSA53.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene (CID 67741976) is azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene is COc1ccc(C2Cc3ccccc32)cc1OC.N.
What is the InChIKey of azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is VSXNBJAAVURFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.H3N/c1-17-15-8-7-12(10-16(15)18-2)14-9-11-5-3-4-6-13(11)14;/h3-8,10,14H,9H2,1-2H3;1H3.
What are the key properties of azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene?
azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 257.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 67741976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).