2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one

C12H13NO4 — CID 14207563

IUPAC2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one
SMILESCCOc1nc2cc(OC)cc(C)c2c(=O)o1
InChIInChI=1S/C12H13NO4/c1-4-16-12-13-9-6-8(15-3)5-7(2)10(9)11(14)17-12/h5-6H,4H2,1-3H3
InChIKeyMLKUOZSFOLTJKX-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.90
Rot. Bonds3

About 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one

2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one (PubChem CID 14207563) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one
PubChem CID14207563
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one
SMILESCCOc1nc2cc(OC)cc(C)c2c(=O)o1
InChIInChI=1S/C12H13NO4/c1-4-16-12-13-9-6-8(15-3)5-7(2)10(9)11(14)17-12/h5-6H,4H2,1-3H3
InChIKeyMLKUOZSFOLTJKX-UHFFFAOYSA-N
XLogP1.90
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one (CID 14207563) is 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one is CCOc1nc2cc(OC)cc(C)c2c(=O)o1.
What is the InChIKey of 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one?
The InChIKey is MLKUOZSFOLTJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-4-16-12-13-9-6-8(15-3)5-7(2)10(9)11(14)17-12/h5-6H,4H2,1-3H3.
What are the key properties of 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one?
2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one has a molecular weight of 235.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 14207563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).