11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

C18H23N — CID 5039640

IUPAC11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESC=CCC1C2c3ccccc3C(CC2C)N1CC=C
InChIInChI=1S/C18H23N/c1-4-8-16-18-13(3)12-17(19(16)11-5-2)14-9-6-7-10-15(14)18/h4-7,9-10,13,16-18H,1-2,8,11-12H2,3H3
InChIKeyVDISSRTUMNHMAB-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.30
Rot. Bonds4

About 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (PubChem CID 5039640) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
PubChem CID5039640
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESC=CCC1C2c3ccccc3C(CC2C)N1CC=C
InChIInChI=1S/C18H23N/c1-4-8-16-18-13(3)12-17(19(16)11-5-2)14-9-6-7-10-15(14)18/h4-7,9-10,13,16-18H,1-2,8,11-12H2,3H3
InChIKeyVDISSRTUMNHMAB-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The IUPAC name of 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (CID 5039640) is 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is C=CCC1C2c3ccccc3C(CC2C)N1CC=C.
What is the InChIKey of 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The InChIKey is VDISSRTUMNHMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N/c1-4-8-16-18-13(3)12-17(19(16)11-5-2)14-9-6-7-10-15(14)18/h4-7,9-10,13,16-18H,1-2,8,11-12H2,3H3.
What are the key properties of 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene has a molecular weight of 253.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-9,10-bis(prop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 5039640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).