ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C13H15NO4 — CID 13425083

IUPACethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(C)=O)c2ccccc2O1
InChIInChI=1S/C13H15NO4/c1-3-17-13(16)12-8-14(9(2)15)10-6-4-5-7-11(10)18-12/h4-7,12H,3,8H2,1-2H3
InChIKeyIHSDNKASIZBOCZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.36
Rot. Bonds2

About ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 13425083) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID13425083
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(C)=O)c2ccccc2O1
InChIInChI=1S/C13H15NO4/c1-3-17-13(16)12-8-14(9(2)15)10-6-4-5-7-11(10)18-12/h4-7,12H,3,8H2,1-2H3
InChIKeyIHSDNKASIZBOCZ-UHFFFAOYSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 30372759
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
4-acetyl-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17499891
(2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid
CID 22882328
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8509480
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 167872199
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 18139396
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 13425083) is ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(C(C)=O)c2ccccc2O1.
What is the InChIKey of ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is IHSDNKASIZBOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-17-13(16)12-8-14(9(2)15)10-6-4-5-7-11(10)18-12/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 13425083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).