3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate

C12H17NO4 — CID 23109856

IUPAC3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate
SMILESCNC(=O)OC.COc1cc2cc(c1)C2OC
InChIInChI=1S/C9H10O2.C3H7NO2/c1-10-8-4-6-3-7(5-8)9(6)11-2;1-4-3(5)6-2/h3-5,9H,1-2H3;1-2H3,(H,4,5)
InChIKeyGCTXLUMYJUFRSI-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.72
Rot. Bonds2

About 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate

3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate (PubChem CID 23109856) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate.

Molecular Properties

Compound Name3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate
PubChem CID23109856
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate
SMILESCNC(=O)OC.COc1cc2cc(c1)C2OC
InChIInChI=1S/C9H10O2.C3H7NO2/c1-10-8-4-6-3-7(5-8)9(6)11-2;1-4-3(5)6-2/h3-5,9H,1-2H3;1-2H3,(H,4,5)
InChIKeyGCTXLUMYJUFRSI-UHFFFAOYSA-N
XLogP1.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate?
The IUPAC name of 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate (CID 23109856) is 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate.
What is the SMILES notation for 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate?
The canonical SMILES for 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate is CNC(=O)OC.COc1cc2cc(c1)C2OC.
What is the InChIKey of 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate?
The InChIKey is GCTXLUMYJUFRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C3H7NO2/c1-10-8-4-6-3-7(5-8)9(6)11-2;1-4-3(5)6-2/h3-5,9H,1-2H3;1-2H3,(H,4,5).
What are the key properties of 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate?
3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate has a molecular weight of 239.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene;methyl N-methylcarbamate is sourced from PubChem (CID 23109856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).