3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione

C10H11NO3 — CID 171919100

IUPAC3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione
SMILESCc1onc2c1C(=O)C(=O)C(C)(C)C2
InChIInChI=1S/C10H11NO3/c1-5-7-6(11-14-5)4-10(2,3)9(13)8(7)12/h4H2,1-3H3
InChIKeyFQVFSNONOMOHLB-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.32
Rot. Bonds

About 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione

3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione (PubChem CID 171919100) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione.

Molecular Properties

Compound Name3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione
PubChem CID171919100
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione
SMILESCc1onc2c1C(=O)C(=O)C(C)(C)C2
InChIInChI=1S/C10H11NO3/c1-5-7-6(11-14-5)4-10(2,3)9(13)8(7)12/h4H2,1-3H3
InChIKeyFQVFSNONOMOHLB-UHFFFAOYSA-N
XLogP1.32
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.32
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 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione?
The IUPAC name of 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione (CID 171919100) is 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione.
What is the SMILES notation for 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione?
The canonical SMILES for 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione is Cc1onc2c1C(=O)C(=O)C(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione?
The InChIKey is FQVFSNONOMOHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-5-7-6(11-14-5)4-10(2,3)9(13)8(7)12/h4H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione?
3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione has a molecular weight of 193.20 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-7H-2,1-benzoxazole-4,5-dione is sourced from PubChem (CID 171919100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).