ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate

C13H15NO4 — CID 155525116

IUPACethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate
SMILESCCOC(=O)CC1Oc2cccc(C)c2NC1=O
InChIInChI=1S/C13H15NO4/c1-3-17-11(15)7-10-13(16)14-12-8(2)5-4-6-9(12)18-10/h4-6,10H,3,7H2,1-2H3,(H,14,16)
InChIKeyVVGJZOMKDMQVPW-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.65
Rot. Bonds3

About ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate

ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate (PubChem CID 155525116) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate
PubChem CID155525116
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate
SMILESCCOC(=O)CC1Oc2cccc(C)c2NC1=O
InChIInChI=1S/C13H15NO4/c1-3-17-11(15)7-10-13(16)14-12-8(2)5-4-6-9(12)18-10/h4-6,10H,3,7H2,1-2H3,(H,14,16)
InChIKeyVVGJZOMKDMQVPW-UHFFFAOYSA-N
XLogP1.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate (CID 155525116) is ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate is CCOC(=O)CC1Oc2cccc(C)c2NC1=O.
What is the InChIKey of ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The InChIKey is VVGJZOMKDMQVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-17-11(15)7-10-13(16)14-12-8(2)5-4-6-9(12)18-10/h4-6,10H,3,7H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate has a molecular weight of 249.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetate is sourced from PubChem (CID 155525116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).