1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one

C11H18N2O — CID 69459473

IUPAC1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
SMILESC=CCN1CC2CC(C1)N2C(=O)CC
InChIInChI=1S/C11H18N2O/c1-3-5-12-7-9-6-10(8-12)13(9)11(14)4-2/h3,9-10H,1,4-8H2,2H3
InChIKeyQINPHUHQPOCMFN-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.87
Rot. Bonds3

About 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one

1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one (PubChem CID 69459473) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
PubChem CID69459473
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
SMILESC=CCN1CC2CC(C1)N2C(=O)CC
InChIInChI=1S/C11H18N2O/c1-3-5-12-7-9-6-10(8-12)13(9)11(14)4-2/h3,9-10H,1,4-8H2,2H3
InChIKeyQINPHUHQPOCMFN-UHFFFAOYSA-N
XLogP0.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.87
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 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one?
The IUPAC name of 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one (CID 69459473) is 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one.
What is the SMILES notation for 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one?
The canonical SMILES for 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one is C=CCN1CC2CC(C1)N2C(=O)CC.
What is the InChIKey of 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one?
The InChIKey is QINPHUHQPOCMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-5-12-7-9-6-10(8-12)13(9)11(14)4-2/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one?
1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one is sourced from PubChem (CID 69459473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).