ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate

C15H19NO4 — CID 82025463

IUPACethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1CC(C)Oc2ccc(C(C)=O)cc21
InChIInChI=1S/C15H19NO4/c1-4-19-15(18)9-16-8-10(2)20-14-6-5-12(11(3)17)7-13(14)16/h5-7,10H,4,8-9H2,1-3H3
InChIKeyITDBSKKLPMZGGI-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate

ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate (PubChem CID 82025463) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
PubChem CID82025463
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1CC(C)Oc2ccc(C(C)=O)cc21
InChIInChI=1S/C15H19NO4/c1-4-19-15(18)9-16-8-10(2)20-14-6-5-12(11(3)17)7-13(14)16/h5-7,10H,4,8-9H2,1-3H3
InChIKeyITDBSKKLPMZGGI-UHFFFAOYSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 82025514
propyl 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025175
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82025188
2-amino-1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340219
1-[2-ethyl-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82025495
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-butan-2-ylacetamide
CID 82025155
2-amino-1-(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340245
1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82025517
2-ethoxyethyl 2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82345601
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 82025146
2-amino-1-(2,4-diethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340408
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate (CID 82025463) is ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate is CCOC(=O)CN1CC(C)Oc2ccc(C(C)=O)cc21.
What is the InChIKey of ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
The InChIKey is ITDBSKKLPMZGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-19-15(18)9-16-8-10(2)20-14-6-5-12(11(3)17)7-13(14)16/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate has a molecular weight of 277.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 82025463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).