3,3,6-trimethyl-4H-1,4-benzoxazin-2-one

C11H13NO2 — CID 115095300

IUPAC3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)NC(C)(C)C(=O)O2
InChIInChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-11(2,3)10(13)14-9/h4-6,12H,1-3H3
InChIKeyCZXMWDHLNRMIDC-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.10
Rot. Bonds

About 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one

3,3,6-trimethyl-4H-1,4-benzoxazin-2-one (PubChem CID 115095300) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
PubChem CID115095300
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)NC(C)(C)C(=O)O2
InChIInChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-11(2,3)10(13)14-9/h4-6,12H,1-3H3
InChIKeyCZXMWDHLNRMIDC-UHFFFAOYSA-N
XLogP2.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one?
The IUPAC name of 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one (CID 115095300) is 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one.
What is the SMILES notation for 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one?
The canonical SMILES for 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one is Cc1ccc2c(c1)NC(C)(C)C(=O)O2.
What is the InChIKey of 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one?
The InChIKey is CZXMWDHLNRMIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-11(2,3)10(13)14-9/h4-6,12H,1-3H3.
What are the key properties of 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one?
3,3,6-trimethyl-4H-1,4-benzoxazin-2-one has a molecular weight of 191.23 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-4H-1,4-benzoxazin-2-one is sourced from PubChem (CID 115095300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).