1,2-benzoxazole-4,5-dione

C7H3NO3 — CID 154724058

IUPAC1,2-benzoxazole-4,5-dione
SMILESO=C1C=Cc2oncc2C1=O
InChIInChI=1S/C7H3NO3/c9-5-1-2-6-4(7(5)10)3-8-11-6/h1-3H
InChIKeyRIDSSFFCRMOZPT-UHFFFAOYSA-N
MW149.10 g/mol
LogP0.45
Rot. Bonds

About 1,2-benzoxazole-4,5-dione

1,2-benzoxazole-4,5-dione (PubChem CID 154724058) has the molecular formula C7H3NO3 and a molecular weight of 149.10 g/mol. Its IUPAC name is 1,2-benzoxazole-4,5-dione.

Molecular Properties

Compound Name1,2-benzoxazole-4,5-dione
PubChem CID154724058
Molecular FormulaC7H3NO3
Molecular Weight149.10 g/mol
Exact Mass149.01
IUPAC Name1,2-benzoxazole-4,5-dione
SMILESO=C1C=Cc2oncc2C1=O
InChIInChI=1S/C7H3NO3/c9-5-1-2-6-4(7(5)10)3-8-11-6/h1-3H
InChIKeyRIDSSFFCRMOZPT-UHFFFAOYSA-N
XLogP0.45
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.10
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazole-4,5-dione?
The IUPAC name of 1,2-benzoxazole-4,5-dione (CID 154724058) is 1,2-benzoxazole-4,5-dione.
What is the SMILES notation for 1,2-benzoxazole-4,5-dione?
The canonical SMILES for 1,2-benzoxazole-4,5-dione is O=C1C=Cc2oncc2C1=O.
What is the InChIKey of 1,2-benzoxazole-4,5-dione?
The InChIKey is RIDSSFFCRMOZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3NO3/c9-5-1-2-6-4(7(5)10)3-8-11-6/h1-3H.
What are the key properties of 1,2-benzoxazole-4,5-dione?
1,2-benzoxazole-4,5-dione has a molecular weight of 149.10 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazole-4,5-dione is sourced from PubChem (CID 154724058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).