6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione

C10H13NO2 — CID 11550091

IUPAC6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
SMILESCCCCC1=CC2C(=O)NC(=O)C12
InChIInChI=1S/C10H13NO2/c1-2-3-4-6-5-7-8(6)10(13)11-9(7)12/h5,7-8H,2-4H2,1H3,(H,11,12,13)
InChIKeyGOVBMLSPHQRVLH-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.01
Rot. Bonds3

About 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione

6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione (PubChem CID 11550091) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione.

Molecular Properties

Compound Name6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
PubChem CID11550091
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
SMILESCCCCC1=CC2C(=O)NC(=O)C12
InChIInChI=1S/C10H13NO2/c1-2-3-4-6-5-7-8(6)10(13)11-9(7)12/h5,7-8H,2-4H2,1H3,(H,11,12,13)
InChIKeyGOVBMLSPHQRVLH-UHFFFAOYSA-N
XLogP1.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The IUPAC name of 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione (CID 11550091) is 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione.
What is the SMILES notation for 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The canonical SMILES for 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione is CCCCC1=CC2C(=O)NC(=O)C12.
What is the InChIKey of 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The InChIKey is GOVBMLSPHQRVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-4-6-5-7-8(6)10(13)11-9(7)12/h5,7-8H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione has a molecular weight of 179.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione is sourced from PubChem (CID 11550091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).