3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine

C11H13N — CID 118200555

IUPAC3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
SMILESC=Cc1ccc2c(c1)CC2NC
InChIInChI=1S/C11H13N/c1-3-8-4-5-10-9(6-8)7-11(10)12-2/h3-6,11-12H,1,7H2,2H3
InChIKeyMVPBJIBDZSJHIL-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.15
Rot. Bonds2

About 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine

3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine (PubChem CID 118200555) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine.

Molecular Properties

Compound Name3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
PubChem CID118200555
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
SMILESC=Cc1ccc2c(c1)CC2NC
InChIInChI=1S/C11H13N/c1-3-8-4-5-10-9(6-8)7-11(10)12-2/h3-6,11-12H,1,7H2,2H3
InChIKeyMVPBJIBDZSJHIL-UHFFFAOYSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine?
The IUPAC name of 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine (CID 118200555) is 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine.
What is the SMILES notation for 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine?
The canonical SMILES for 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine is C=Cc1ccc2c(c1)CC2NC.
What is the InChIKey of 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine?
The InChIKey is MVPBJIBDZSJHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-3-8-4-5-10-9(6-8)7-11(10)12-2/h3-6,11-12H,1,7H2,2H3.
What are the key properties of 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine?
3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine has a molecular weight of 159.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-N-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine is sourced from PubChem (CID 118200555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).