2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one

C9H12N2O2 — CID 58849902

IUPAC2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCNC1C(=O)N2C(C(C)=O)=CCC12
InChIInChI=1S/C9H12N2O2/c1-5(12)6-3-4-7-8(10-2)9(13)11(6)7/h3,7-8,10H,4H2,1-2H3
InChIKeyFFFMESYAQVTANO-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.34
Rot. Bonds2

About 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one

2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 58849902) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID58849902
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCNC1C(=O)N2C(C(C)=O)=CCC12
InChIInChI=1S/C9H12N2O2/c1-5(12)6-3-4-7-8(10-2)9(13)11(6)7/h3,7-8,10H,4H2,1-2H3
InChIKeyFFFMESYAQVTANO-UHFFFAOYSA-N
XLogP-0.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 58849902) is 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one is CNC1C(=O)N2C(C(C)=O)=CCC12.
What is the InChIKey of 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is FFFMESYAQVTANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5(12)6-3-4-7-8(10-2)9(13)11(6)7/h3,7-8,10H,4H2,1-2H3.
What are the key properties of 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one?
2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 180.21 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(methylamino)-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 58849902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).