methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate

C13H17NO3 — CID 156566217

IUPACmethyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(C)(C)CN2
InChIInChI=1S/C13H17NO3/c1-13(2)8-14-10-5-4-9(6-11(10)17-13)7-12(15)16-3/h4-6,14H,7-8H2,1-3H3
InChIKeyJZEAKSSAUBWYET-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.99
Rot. Bonds2

About methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate

methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate (PubChem CID 156566217) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate
PubChem CID156566217
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(C)(C)CN2
InChIInChI=1S/C13H17NO3/c1-13(2)8-14-10-5-4-9(6-11(10)17-13)7-12(15)16-3/h4-6,14H,7-8H2,1-3H3
InChIKeyJZEAKSSAUBWYET-UHFFFAOYSA-N
XLogP1.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate?
The IUPAC name of methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate (CID 156566217) is methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate?
The canonical SMILES for methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate is COC(=O)Cc1ccc2c(c1)OC(C)(C)CN2.
What is the InChIKey of methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate?
The InChIKey is JZEAKSSAUBWYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2)8-14-10-5-4-9(6-11(10)17-13)7-12(15)16-3/h4-6,14H,7-8H2,1-3H3.
What are the key properties of methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate?
methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate has a molecular weight of 235.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)acetate is sourced from PubChem (CID 156566217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).