2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one

C12H15NO — CID 57025642

IUPAC2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one
SMILESC#CC(C)=CCC1C(=O)C2CCN1C2
InChIInChI=1S/C12H15NO/c1-3-9(2)4-5-11-12(14)10-6-7-13(11)8-10/h1,4,10-11H,5-8H2,2H3
InChIKeyCRVZJDVMJVYGLR-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.23
Rot. Bonds2

About 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one

2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one (PubChem CID 57025642) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one
PubChem CID57025642
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one
SMILESC#CC(C)=CCC1C(=O)C2CCN1C2
InChIInChI=1S/C12H15NO/c1-3-9(2)4-5-11-12(14)10-6-7-13(11)8-10/h1,4,10-11H,5-8H2,2H3
InChIKeyCRVZJDVMJVYGLR-UHFFFAOYSA-N
XLogP1.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-azabicyclo[2.2.1]heptan-3-one
CID 139605290
2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 54415634
2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione
CID 12758299
2-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride
CID 12758300
2-hydroxy-1-azabicyclo[2.2.2]octan-3-one
CID 19809213
(2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166693820
2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one
CID 101012908
2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 163499150
benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165145432
2,2-dimethylpropyl (2S)-2-[[[(2R,4S)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 175799255
(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one
CID 6355719
(7R,10R)-10-butyl-1,8-diazabicyclo[5.3.1]undecane-6,9-dione
CID 58488891

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one (CID 57025642) is 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one is C#CC(C)=CCC1C(=O)C2CCN1C2.
What is the InChIKey of 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is CRVZJDVMJVYGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-9(2)4-5-11-12(14)10-6-7-13(11)8-10/h1,4,10-11H,5-8H2,2H3.
What are the key properties of 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one?
2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 189.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpent-2-en-4-ynyl)-1-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 57025642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).