(1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one

C11H15NO — CID 101177840

IUPAC(1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC=CCCCC1=C[C@H]2C[C@@H]1NC2=O
InChIInChI=1S/C11H15NO/c1-2-3-4-5-8-6-9-7-10(8)12-11(9)13/h2,6,9-10H,1,3-5,7H2,(H,12,13)/t9-,10-/m0/s1
InChIKeyMYICWJUWAUGNRI-UWVGGRQHSA-N
MW177.25 g/mol
LogP1.79
Rot. Bonds4

About (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one

(1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 101177840) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name(1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID101177840
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC=CCCCC1=C[C@H]2C[C@@H]1NC2=O
InChIInChI=1S/C11H15NO/c1-2-3-4-5-8-6-9-7-10(8)12-11(9)13/h2,6,9-10H,1,3-5,7H2,(H,12,13)/t9-,10-/m0/s1
InChIKeyMYICWJUWAUGNRI-UWVGGRQHSA-N
XLogP1.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
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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Related Compounds

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CID 132567977
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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 101177840) is (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one is C=CCCCC1=C[C@H]2C[C@@H]1NC2=O.
What is the InChIKey of (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is MYICWJUWAUGNRI-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-3-4-5-8-6-9-7-10(8)12-11(9)13/h2,6,9-10H,1,3-5,7H2,(H,12,13)/t9-,10-/m0/s1.
What are the key properties of (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
(1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 177.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-6-pent-4-enyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 101177840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).