ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C15H19NO4 — CID 42625755

IUPACethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2c(C)c(C)cc(C)c2NC1=O
InChIInChI=1S/C15H19NO4/c1-6-19-14(18)15(5)13(17)16-11-9(3)7-8(2)10(4)12(11)20-15/h7H,6H2,1-5H3,(H,16,17)
InChIKeyVACSTZSLOYUBIL-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.26
Rot. Bonds2

About ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 42625755) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID42625755
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2c(C)c(C)cc(C)c2NC1=O
InChIInChI=1S/C15H19NO4/c1-6-19-14(18)15(5)13(17)16-11-9(3)7-8(2)10(4)12(11)20-15/h7H,6H2,1-5H3,(H,16,17)
InChIKeyVACSTZSLOYUBIL-UHFFFAOYSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate
CID 42625526
5-ethyl-7-fluoro-8-methyl-4H-1,4-benzoxazin-3-one
CID 70301519
2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one
CID 42625262
5,7,8-trimethyl-2-phenyl-4H-1,4-benzoxazin-3-one
CID 42625264
ethyl 6-chloro-2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 42625435
5,7,8-trimethyl-4H-1,4-benzoxazin-3-one
CID 42625603
(2S)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
CID 15450530
methyl (2R)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 15450532
methyl (2R)-2,7-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 100953477
7,8-dimethyl-4H-1,4-benzoxazin-3-one
CID 50878731
7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one
CID 58064142
5,8-dimethyl-4H-1,4-benzoxazin-3-one
CID 58999178

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 42625755) is ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2c(C)c(C)cc(C)c2NC1=O.
What is the InChIKey of ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is VACSTZSLOYUBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-6-19-14(18)15(5)13(17)16-11-9(3)7-8(2)10(4)12(11)20-15/h7H,6H2,1-5H3,(H,16,17).
What are the key properties of ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,7,8-tetramethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 42625755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).