ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one

C13H19NO2 — CID 143767422

IUPACethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCC.Cc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C11H13NO2.C2H6/c1-7-4-5-8-9(6-7)14-11(2,3)10(13)12-8;1-2/h4-6H,1-3H3,(H,12,13);1-2H3
InChIKeyLNGXOTMLQCTCNC-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.13
Rot. Bonds

About ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one

ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 143767422) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Nameethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
PubChem CID143767422
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCC.Cc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C11H13NO2.C2H6/c1-7-4-5-8-9(6-7)14-11(2,3)10(13)12-8;1-2/h4-6H,1-3H3,(H,12,13);1-2H3
InChIKeyLNGXOTMLQCTCNC-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one
CID 115098131
2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one
CID 126576094
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide
CID 135247492
7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995080
7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995109
7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995119
7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 167066958
methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
CID 96536580
7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995114
7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995064
2,2,6-trimethyl-1-benzofuran-3-one
CID 14470623
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one (CID 143767422) is ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one is CC.Cc1ccc2c(c1)OC(C)(C)C(=O)N2.
What is the InChIKey of ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LNGXOTMLQCTCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C2H6/c1-7-4-5-8-9(6-7)14-11(2,3)10(13)12-8;1-2/h4-6H,1-3H3,(H,12,13);1-2H3.
What are the key properties of ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one?
ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 221.30 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 143767422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).