7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one

C15H21NO2 — CID 59264599

IUPAC7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C15H21NO2/c1-14(2,3)10-7-8-11-12(9-10)18-15(4,5)13(17)16(11)6/h7-9H,1-6H3
InChIKeyMSANAZSCSCIHAM-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.12
Rot. Bonds

About 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one

7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one (PubChem CID 59264599) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
PubChem CID59264599
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C15H21NO2/c1-14(2,3)10-7-8-11-12(9-10)18-15(4,5)13(17)16(11)6/h7-9H,1-6H3
InChIKeyMSANAZSCSCIHAM-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one (CID 59264599) is 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one is CN1C(=O)C(C)(C)Oc2cc(C(C)(C)C)ccc21.
What is the InChIKey of 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The InChIKey is MSANAZSCSCIHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-14(2,3)10-7-8-11-12(9-10)18-15(4,5)13(17)16(11)6/h7-9H,1-6H3.
What are the key properties of 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one?
7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 247.34 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,2,4-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 59264599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).