ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate

C12H15NO3 — CID 10632771

IUPACethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
SMILESCCOC(=O)CC1COc2ccccc2N1
InChIInChI=1S/C12H15NO3/c1-2-15-12(14)7-9-8-16-11-6-4-3-5-10(11)13-9/h3-6,9,13H,2,7-8H2,1H3
InChIKeyLMUDHTHBENVWHS-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.81
Rot. Bonds3

About ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate

ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate (PubChem CID 10632771) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
PubChem CID10632771
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
SMILESCCOC(=O)CC1COc2ccccc2N1
InChIInChI=1S/C12H15NO3/c1-2-15-12(14)7-9-8-16-11-6-4-3-5-10(11)13-9/h3-6,9,13H,2,7-8H2,1H3
InChIKeyLMUDHTHBENVWHS-UHFFFAOYSA-N
XLogP1.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
The IUPAC name of ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate (CID 10632771) is ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
The canonical SMILES for ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate is CCOC(=O)CC1COc2ccccc2N1.
What is the InChIKey of ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
The InChIKey is LMUDHTHBENVWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-15-12(14)7-9-8-16-11-6-4-3-5-10(11)13-9/h3-6,9,13H,2,7-8H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate has a molecular weight of 221.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate is sourced from PubChem (CID 10632771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).