4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C9H12N2O — CID 141382043

IUPAC4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=C(C)C1=CCN2CC1NC2=O
InChIInChI=1S/C9H12N2O/c1-6(2)7-3-4-11-5-8(7)10-9(11)12/h3,8H,1,4-5H2,2H3,(H,10,12)
InChIKeyLBOJVPDXWIDWRU-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.90
Rot. Bonds1

About 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 141382043) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID141382043
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=C(C)C1=CCN2CC1NC2=O
InChIInChI=1S/C9H12N2O/c1-6(2)7-3-4-11-5-8(7)10-9(11)12/h3,8H,1,4-5H2,2H3,(H,10,12)
InChIKeyLBOJVPDXWIDWRU-UHFFFAOYSA-N
XLogP0.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 141382043) is 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=C(C)C1=CCN2CC1NC2=O.
What is the InChIKey of 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is LBOJVPDXWIDWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-6(2)7-3-4-11-5-8(7)10-9(11)12/h3,8H,1,4-5H2,2H3,(H,10,12).
What are the key properties of 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 164.21 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 141382043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).