6,7-dihydro-1,2-benzoxazole-4,5-dione

C7H5NO3 — CID 154724059

IUPAC6,7-dihydro-1,2-benzoxazole-4,5-dione
SMILESO=C1CCc2oncc2C1=O
InChIInChI=1S/C7H5NO3/c9-5-1-2-6-4(7(5)10)3-8-11-6/h3H,1-2H2
InChIKeyQPGJLTNZBSGBFN-UHFFFAOYSA-N
MW151.12 g/mol
LogP0.37
Rot. Bonds

About 6,7-dihydro-1,2-benzoxazole-4,5-dione

6,7-dihydro-1,2-benzoxazole-4,5-dione (PubChem CID 154724059) has the molecular formula C7H5NO3 and a molecular weight of 151.12 g/mol. Its IUPAC name is 6,7-dihydro-1,2-benzoxazole-4,5-dione.

Molecular Properties

Compound Name6,7-dihydro-1,2-benzoxazole-4,5-dione
PubChem CID154724059
Molecular FormulaC7H5NO3
Molecular Weight151.12 g/mol
Exact Mass151.03
IUPAC Name6,7-dihydro-1,2-benzoxazole-4,5-dione
SMILESO=C1CCc2oncc2C1=O
InChIInChI=1S/C7H5NO3/c9-5-1-2-6-4(7(5)10)3-8-11-6/h3H,1-2H2
InChIKeyQPGJLTNZBSGBFN-UHFFFAOYSA-N
XLogP0.37
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-1,2-benzoxazole-4,5-dione?
The IUPAC name of 6,7-dihydro-1,2-benzoxazole-4,5-dione (CID 154724059) is 6,7-dihydro-1,2-benzoxazole-4,5-dione.
What is the SMILES notation for 6,7-dihydro-1,2-benzoxazole-4,5-dione?
The canonical SMILES for 6,7-dihydro-1,2-benzoxazole-4,5-dione is O=C1CCc2oncc2C1=O.
What is the InChIKey of 6,7-dihydro-1,2-benzoxazole-4,5-dione?
The InChIKey is QPGJLTNZBSGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3/c9-5-1-2-6-4(7(5)10)3-8-11-6/h3H,1-2H2.
What are the key properties of 6,7-dihydro-1,2-benzoxazole-4,5-dione?
6,7-dihydro-1,2-benzoxazole-4,5-dione has a molecular weight of 151.12 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-1,2-benzoxazole-4,5-dione is sourced from PubChem (CID 154724059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).