2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one

C11H17NO — CID 67611889

IUPAC2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCCCCN1C(=O)C2C=CC1C2
InChIInChI=1S/C11H17NO/c1-2-3-4-7-12-10-6-5-9(8-10)11(12)13/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyFJOSQKCEOFQVKC-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.96
Rot. Bonds4

About 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one

2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 67611889) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID67611889
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCCCCN1C(=O)C2C=CC1C2
InChIInChI=1S/C11H17NO/c1-2-3-4-7-12-10-6-5-9(8-10)11(12)13/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyFJOSQKCEOFQVKC-UHFFFAOYSA-N
XLogP1.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 67611889) is 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one is CCCCCN1C(=O)C2C=CC1C2.
What is the InChIKey of 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is FJOSQKCEOFQVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-4-7-12-10-6-5-9(8-10)11(12)13/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 179.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 67611889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).