8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one

C12H19NO — CID 130663295

IUPAC8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESC=C(CC)CN1C2CCC1CC(=O)C2
InChIInChI=1S/C12H19NO/c1-3-9(2)8-13-10-4-5-11(13)7-12(14)6-10/h10-11H,2-8H2,1H3
InChIKeyCQVRPQSFXFUXTN-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.15
Rot. Bonds3

About 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one

8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 130663295) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID130663295
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESC=C(CC)CN1C2CCC1CC(=O)C2
InChIInChI=1S/C12H19NO/c1-3-9(2)8-13-10-4-5-11(13)7-12(14)6-10/h10-11H,2-8H2,1H3
InChIKeyCQVRPQSFXFUXTN-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one (CID 130663295) is 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one is C=C(CC)CN1C2CCC1CC(=O)C2.
What is the InChIKey of 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is CQVRPQSFXFUXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-9(2)8-13-10-4-5-11(13)7-12(14)6-10/h10-11H,2-8H2,1H3.
What are the key properties of 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 193.29 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylidenebutyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 130663295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).