2-ethoxy-5-ethyl-3,1-benzoxazin-4-one

C12H13NO3 — CID 504663

IUPAC2-ethoxy-5-ethyl-3,1-benzoxazin-4-one
SMILESCCOc1nc2cccc(CC)c2c(=O)o1
InChIInChI=1S/C12H13NO3/c1-3-8-6-5-7-9-10(8)11(14)16-12(13-9)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyGQODVGKEVQQEND-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.15
Rot. Bonds3

About 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one

2-ethoxy-5-ethyl-3,1-benzoxazin-4-one (PubChem CID 504663) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-ethoxy-5-ethyl-3,1-benzoxazin-4-one
PubChem CID504663
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-ethoxy-5-ethyl-3,1-benzoxazin-4-one
SMILESCCOc1nc2cccc(CC)c2c(=O)o1
InChIInChI=1S/C12H13NO3/c1-3-8-6-5-7-9-10(8)11(14)16-12(13-9)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyGQODVGKEVQQEND-UHFFFAOYSA-N
XLogP2.15
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one (CID 504663) is 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one is CCOc1nc2cccc(CC)c2c(=O)o1.
What is the InChIKey of 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one?
The InChIKey is GQODVGKEVQQEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-8-6-5-7-9-10(8)11(14)16-12(13-9)15-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one?
2-ethoxy-5-ethyl-3,1-benzoxazin-4-one has a molecular weight of 219.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-ethyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 504663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).