4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione

C6H7NO3 — CID 55301746

IUPAC4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione
SMILESO=C1NC2CCC2C(=O)O1
InChIInChI=1S/C6H7NO3/c8-5-3-1-2-4(3)7-6(9)10-5/h3-4H,1-2H2,(H,7,9)
InChIKeyJDCIKJGOSVLVDX-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.03
Rot. Bonds

About 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione

4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione (PubChem CID 55301746) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione.

Molecular Properties

Compound Name4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione
PubChem CID55301746
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione
SMILESO=C1NC2CCC2C(=O)O1
InChIInChI=1S/C6H7NO3/c8-5-3-1-2-4(3)7-6(9)10-5/h3-4H,1-2H2,(H,7,9)
InChIKeyJDCIKJGOSVLVDX-UHFFFAOYSA-N
XLogP0.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone
CID 59360171
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(4S)-4-phenyl-1,3-oxazolidine-2,5-dione
CID 11019396
4-(trifluoromethyl)-1,3-oxazolidine-2,5-dione
CID 169180999
4-(aminomethyl)-1,3-oxazolidine-2,5-dione
CID 89102587
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
CID 159173546
5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 88902926
(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
CID 95907328
3,8-dioxabicyclo[3.2.1]octane-2,4-dione
CID 13425799
(1R,4R,6S,9R)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 97047562
(1S,4S,6R,9S)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 124527531

Frequently Asked Questions

What is the IUPAC name of 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione?
The IUPAC name of 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione (CID 55301746) is 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione.
What is the SMILES notation for 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione?
The canonical SMILES for 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione is O=C1NC2CCC2C(=O)O1.
What is the InChIKey of 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione?
The InChIKey is JDCIKJGOSVLVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c8-5-3-1-2-4(3)7-6(9)10-5/h3-4H,1-2H2,(H,7,9).
What are the key properties of 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione?
4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione has a molecular weight of 141.13 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-2-azabicyclo[4.2.0]octane-3,5-dione is sourced from PubChem (CID 55301746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).