7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane

C12H21N — CID 130628784

IUPAC7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane
SMILESC=C(C)CCN1CC2CCCCC21
InChIInChI=1S/C12H21N/c1-10(2)7-8-13-9-11-5-3-4-6-12(11)13/h11-12H,1,3-9H2,2H3
InChIKeyXDOLDYQSZYTGRC-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.83
Rot. Bonds3

About 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane

7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane (PubChem CID 130628784) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane
PubChem CID130628784
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane
SMILESC=C(C)CCN1CC2CCCCC21
InChIInChI=1S/C12H21N/c1-10(2)7-8-13-9-11-5-3-4-6-12(11)13/h11-12H,1,3-9H2,2H3
InChIKeyXDOLDYQSZYTGRC-UHFFFAOYSA-N
XLogP2.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.83
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

3-(7-azabicyclo[4.2.0]octan-7-yl)propanoic acid
CID 127009430
9-propyl-9-azabicyclo[6.2.0]decane
CID 126990839
3-(6-azabicyclo[3.2.0]heptan-6-yl)propanoic acid;hydrochloride
CID 130695692
(1R,6R)-7-(2-fluoroethyl)-7-azabicyclo[4.2.0]octane
CID 130978927
7-(2-chloroprop-2-enyl)-7-azabicyclo[4.2.0]octane
CID 130614648
(1R,6R)-7-ethyl-7-azabicyclo[4.2.0]octane
CID 130709044
2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 114472642
6-ethyl-6-azabicyclo[3.2.0]heptane
CID 70673038
1-(3-methylbut-3-enyl)piperidine-2-carbaldehyde
CID 114476661
2-[1-(3-methylbut-3-enyl)piperidin-2-yl]ethanol
CID 114448957
2,4-dimethyl-1-(3-methylbut-3-enyl)pyrrolidine
CID 126995396
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-ethylbutan-1-ol
CID 55055374

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane?
The IUPAC name of 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane (CID 130628784) is 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane.
What is the SMILES notation for 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane?
The canonical SMILES for 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane is C=C(C)CCN1CC2CCCCC21.
What is the InChIKey of 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane?
The InChIKey is XDOLDYQSZYTGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-10(2)7-8-13-9-11-5-3-4-6-12(11)13/h11-12H,1,3-9H2,2H3.
What are the key properties of 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane?
7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane has a molecular weight of 179.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbut-3-enyl)-7-azabicyclo[4.2.0]octane is sourced from PubChem (CID 130628784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).