6-tert-butyl-1,3-benzoxazine-2,4-dione

C12H13NO3 — CID 59410453

IUPAC6-tert-butyl-1,3-benzoxazine-2,4-dione
SMILESCC(C)(C)c1ccc2oc(=O)[nH]c(=O)c2c1
InChIInChI=1S/C12H13NO3/c1-12(2,3)7-4-5-9-8(6-7)10(14)13-11(15)16-9/h4-6H,1-3H3,(H,13,14,15)
InChIKeyVFDPOCUUMQJVEH-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.78
Rot. Bonds

About 6-tert-butyl-1,3-benzoxazine-2,4-dione

6-tert-butyl-1,3-benzoxazine-2,4-dione (PubChem CID 59410453) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6-tert-butyl-1,3-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-tert-butyl-1,3-benzoxazine-2,4-dione
PubChem CID59410453
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name6-tert-butyl-1,3-benzoxazine-2,4-dione
SMILESCC(C)(C)c1ccc2oc(=O)[nH]c(=O)c2c1
InChIInChI=1S/C12H13NO3/c1-12(2,3)7-4-5-9-8(6-7)10(14)13-11(15)16-9/h4-6H,1-3H3,(H,13,14,15)
InChIKeyVFDPOCUUMQJVEH-UHFFFAOYSA-N
XLogP1.78
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,3-benzoxazine-2,4-dione?
The IUPAC name of 6-tert-butyl-1,3-benzoxazine-2,4-dione (CID 59410453) is 6-tert-butyl-1,3-benzoxazine-2,4-dione.
What is the SMILES notation for 6-tert-butyl-1,3-benzoxazine-2,4-dione?
The canonical SMILES for 6-tert-butyl-1,3-benzoxazine-2,4-dione is CC(C)(C)c1ccc2oc(=O)[nH]c(=O)c2c1.
What is the InChIKey of 6-tert-butyl-1,3-benzoxazine-2,4-dione?
The InChIKey is VFDPOCUUMQJVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(2,3)7-4-5-9-8(6-7)10(14)13-11(15)16-9/h4-6H,1-3H3,(H,13,14,15).
What are the key properties of 6-tert-butyl-1,3-benzoxazine-2,4-dione?
6-tert-butyl-1,3-benzoxazine-2,4-dione has a molecular weight of 219.24 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,3-benzoxazine-2,4-dione is sourced from PubChem (CID 59410453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).