2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one

C9H13NO — CID 23571975

IUPAC2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC1=C(C)N2C(=O)C(C)C2C1
InChIInChI=1S/C9H13NO/c1-5-4-8-6(2)9(11)10(8)7(5)3/h6,8H,4H2,1-3H3
InChIKeyIFWCFSNTYDEWDY-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.53
Rot. Bonds

About 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one

2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 23571975) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID23571975
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC1=C(C)N2C(=O)C(C)C2C1
InChIInChI=1S/C9H13NO/c1-5-4-8-6(2)9(11)10(8)7(5)3/h6,8H,4H2,1-3H3
InChIKeyIFWCFSNTYDEWDY-UHFFFAOYSA-N
XLogP1.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 23571975) is 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one is CC1=C(C)N2C(=O)C(C)C2C1.
What is the InChIKey of 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is IFWCFSNTYDEWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-4-8-6(2)9(11)10(8)7(5)3/h6,8H,4H2,1-3H3.
What are the key properties of 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one?
2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 151.21 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 23571975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).