(E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one

C12H20N2O — CID 143861064

IUPAC(E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CC2CCC(C1)NC2
InChIInChI=1S/C12H20N2O/c1-2-3-4-12(15)14-8-10-5-6-11(9-14)13-7-10/h2-3,10-11,13H,4-9H2,1H3/b3-2+
InChIKeyMFNDDGMNGJESNI-NSCUHMNNSA-N
MW208.30 g/mol
LogP1.16
Rot. Bonds2

About (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one

(E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one (PubChem CID 143861064) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one
PubChem CID143861064
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name(E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CC2CCC(C1)NC2
InChIInChI=1S/C12H20N2O/c1-2-3-4-12(15)14-8-10-5-6-11(9-14)13-7-10/h2-3,10-11,13H,4-9H2,1H3/b3-2+
InChIKeyMFNDDGMNGJESNI-NSCUHMNNSA-N
XLogP1.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
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 (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one?
The IUPAC name of (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one (CID 143861064) is (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one.
What is the SMILES notation for (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one?
The canonical SMILES for (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one is C/C=C/CC(=O)N1CC2CCC(C1)NC2.
What is the InChIKey of (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one?
The InChIKey is MFNDDGMNGJESNI-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-3-4-12(15)14-8-10-5-6-11(9-14)13-7-10/h2-3,10-11,13H,4-9H2,1H3/b3-2+.
What are the key properties of (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one?
(E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)pent-3-en-1-one is sourced from PubChem (CID 143861064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).