3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene

C12H19N — CID 90686485

IUPAC3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene
SMILESCC1=CC2(C)CCC(C)C(C)=NC12
InChIInChI=1S/C12H19N/c1-8-5-6-12(4)7-9(2)11(12)13-10(8)3/h7-8,11H,5-6H2,1-4H3
InChIKeyZMRYRZFWISLFPU-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.21
Rot. Bonds

About 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene

3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene (PubChem CID 90686485) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene.

Molecular Properties

Compound Name3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene
PubChem CID90686485
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene
SMILESCC1=CC2(C)CCC(C)C(C)=NC12
InChIInChI=1S/C12H19N/c1-8-5-6-12(4)7-9(2)11(12)13-10(8)3/h7-8,11H,5-6H2,1-4H3
InChIKeyZMRYRZFWISLFPU-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 12014503
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CID 14143771
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
CID 70894676
2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
CID 88589153
(5R)-5-[(Z)-6-ethyl-3,3,9-trimethyldec-5-enyl]-5,6,7,7a-tetrahydro-3H-indole
CID 89973111
2-tert-butyl-3a,7a-dihydro-3H-indole
CID 90295332
(4Z)-2-tert-butyl-5-ethyl-4-ethylidene-2,3-dihydropyrrole
CID 90988585
5-Ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole
CID 123686953
(3Z)-3-ethylidene-5,5,6-trimethyl-2-propyl-2,4-dihydropyridine
CID 134426211
2-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[b]pyridine
CID 134492308

Frequently Asked Questions

What is the IUPAC name of 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene?
The IUPAC name of 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene (CID 90686485) is 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene.
What is the SMILES notation for 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene?
The canonical SMILES for 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene is CC1=CC2(C)CCC(C)C(C)=NC12.
What is the InChIKey of 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene?
The InChIKey is ZMRYRZFWISLFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-8-5-6-12(4)7-9(2)11(12)13-10(8)3/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene?
3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene has a molecular weight of 177.29 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,9-tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene is sourced from PubChem (CID 90686485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).