6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one

C13H19NO2 — CID 166796250

IUPAC6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC1CC2=C(C=C1C(C)(C)C)NC(=O)CO2
InChIInChI=1S/C13H19NO2/c1-8-5-11-10(14-12(15)7-16-11)6-9(8)13(2,3)4/h6,8H,5,7H2,1-4H3,(H,14,15)
InChIKeyYMKIVSOHRVYSHG-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.36
Rot. Bonds

About 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one

6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one (PubChem CID 166796250) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one
PubChem CID166796250
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC1CC2=C(C=C1C(C)(C)C)NC(=O)CO2
InChIInChI=1S/C13H19NO2/c1-8-5-11-10(14-12(15)7-16-11)6-9(8)13(2,3)4/h6,8H,5,7H2,1-4H3,(H,14,15)
InChIKeyYMKIVSOHRVYSHG-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde
CID 177234520
8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 58505137
2-ethyl-1,1a,4,7b-tetrahydrocyclopropa[h][1,4]benzoxazin-5-one
CID 143588607
5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
CID 84740302
8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
2-ethyl-7-methyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde;molecular hydrogen
CID 177234583
1,4-ditert-butyl-5-methylcyclohexa-1,3-diene
CID 174004758
5-methyl-1,6-dihydropyrido[2,3-b][1,4]oxazin-2-one
CID 66936754
6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one
CID 22930196
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
1-methyl-7H-pyrazolo[4,5-b][1,4]oxazin-6-one
CID 137243996
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one (CID 166796250) is 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one is CC1CC2=C(C=C1C(C)(C)C)NC(=O)CO2.
What is the InChIKey of 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one?
The InChIKey is YMKIVSOHRVYSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8-5-11-10(14-12(15)7-16-11)6-9(8)13(2,3)4/h6,8H,5,7H2,1-4H3,(H,14,15).
What are the key properties of 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one?
6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one has a molecular weight of 221.30 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-methyl-7,8-dihydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 166796250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).