ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate

C13H17NO4 — CID 90281868

IUPACethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate
SMILESCCOC(=O)C(C)C1=CC2OCC(=O)NC2C=C1
InChIInChI=1S/C13H17NO4/c1-3-17-13(16)8(2)9-4-5-10-11(6-9)18-7-12(15)14-10/h4-6,8,10-11H,3,7H2,1-2H3,(H,14,15)
InChIKeyDQDAOFSMRQFNNA-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.57
Rot. Bonds3

About ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate

ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate (PubChem CID 90281868) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate
PubChem CID90281868
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate
SMILESCCOC(=O)C(C)C1=CC2OCC(=O)NC2C=C1
InChIInChI=1S/C13H17NO4/c1-3-17-13(16)8(2)9-4-5-10-11(6-9)18-7-12(15)14-10/h4-6,8,10-11H,3,7H2,1-2H3,(H,14,15)
InChIKeyDQDAOFSMRQFNNA-UHFFFAOYSA-N
XLogP0.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate?
The IUPAC name of ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate (CID 90281868) is ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate.
What is the SMILES notation for ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate?
The canonical SMILES for ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate is CCOC(=O)C(C)C1=CC2OCC(=O)NC2C=C1.
What is the InChIKey of ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate?
The InChIKey is DQDAOFSMRQFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-17-13(16)8(2)9-4-5-10-11(6-9)18-7-12(15)14-10/h4-6,8,10-11H,3,7H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate?
ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate has a molecular weight of 251.28 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate is sourced from PubChem (CID 90281868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).