4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one

C19H17NO4 — CID 159755596

IUPAC4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one
SMILESCc1ccc2c(=O)onc(C)c2c1.Cc1ccc2c(c1)COC2=O
InChIInChI=1S/C10H9NO2.C9H8O2/c1-6-3-4-8-9(5-6)7(2)11-13-10(8)12;1-6-2-3-8-7(4-6)5-11-9(8)10/h3-5H,1-2H3;2-4H,5H2,1H3
InChIKeyNEFHGTBQIDFKNU-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.47
Rot. Bonds

About 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one

4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one (PubChem CID 159755596) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one
PubChem CID159755596
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one
SMILESCc1ccc2c(=O)onc(C)c2c1.Cc1ccc2c(c1)COC2=O
InChIInChI=1S/C10H9NO2.C9H8O2/c1-6-3-4-8-9(5-6)7(2)11-13-10(8)12;1-6-2-3-8-7(4-6)5-11-9(8)10/h3-5H,1-2H3;2-4H,5H2,1H3
InChIKeyNEFHGTBQIDFKNU-UHFFFAOYSA-N
XLogP3.47
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one (CID 159755596) is 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one is Cc1ccc2c(=O)onc(C)c2c1.Cc1ccc2c(c1)COC2=O.
What is the InChIKey of 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one?
The InChIKey is NEFHGTBQIDFKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C9H8O2/c1-6-3-4-8-9(5-6)7(2)11-13-10(8)12;1-6-2-3-8-7(4-6)5-11-9(8)10/h3-5H,1-2H3;2-4H,5H2,1H3.
What are the key properties of 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one?
4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one has a molecular weight of 323.35 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2,3-benzoxazin-1-one;5-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 159755596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).