6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one

C12H17NO2 — CID 24895700

IUPAC6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one
SMILESCCC(=O)C1=CCC2CCC1N(C)C2=O
InChIInChI=1S/C12H17NO2/c1-3-11(14)9-6-4-8-5-7-10(9)13(2)12(8)15/h6,8,10H,3-5,7H2,1-2H3
InChIKeyMMVLKKJWDYUROW-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.53
Rot. Bonds2

About 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one

6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one (PubChem CID 24895700) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one.

Molecular Properties

Compound Name6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one
PubChem CID24895700
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one
SMILESCCC(=O)C1=CCC2CCC1N(C)C2=O
InChIInChI=1S/C12H17NO2/c1-3-11(14)9-6-4-8-5-7-10(9)13(2)12(8)15/h6,8,10H,3-5,7H2,1-2H3
InChIKeyMMVLKKJWDYUROW-UHFFFAOYSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one?
The IUPAC name of 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one (CID 24895700) is 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one.
What is the SMILES notation for 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one?
The canonical SMILES for 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one is CCC(=O)C1=CCC2CCC1N(C)C2=O.
What is the InChIKey of 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one?
The InChIKey is MMVLKKJWDYUROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-11(14)9-6-4-8-5-7-10(9)13(2)12(8)15/h6,8,10H,3-5,7H2,1-2H3.
What are the key properties of 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one?
6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one has a molecular weight of 207.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one is sourced from PubChem (CID 24895700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).