methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate

C11H9F2NO4 — CID 156566212

IUPACmethyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(F)(F)C(=O)N2
InChIInChI=1S/C11H9F2NO4/c1-17-9(15)5-6-2-3-7-8(4-6)18-11(12,13)10(16)14-7/h2-4H,5H2,1H3,(H,14,16)
InChIKeyNUTMJXNOTOGMKE-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.33
Rot. Bonds2

About methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate

methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate (PubChem CID 156566212) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
PubChem CID156566212
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Namemethyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(F)(F)C(=O)N2
InChIInChI=1S/C11H9F2NO4/c1-17-9(15)5-6-2-3-7-8(4-6)18-11(12,13)10(16)14-7/h2-4H,5H2,1H3,(H,14,16)
InChIKeyNUTMJXNOTOGMKE-UHFFFAOYSA-N
XLogP1.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bisoxatin Acetate
CID 26391
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
Ethyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 1445529
[7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate
CID 4030924
ethyl 2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate
CID 13408829
Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 2974054
2H-1,4-Benzoxazin-3(4H)-one, 2,2-dimethyl-7-(1-oxobutyl)-
CID 3087788
Methyl 3,4-dihydro-2,2-dimethyl-3-oxo-2H-1,4-benzoxazine-7-carboxylate
CID 10585820
methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CID 10798997
2H-1,4-Benzoxazin-3(4H)-one, 7-acetyl-
CID 13090329
7-(Trifluoromethyl)-2H-1,4-benzoxazin-3(4H)-one
CID 51064057
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 2397783

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate?
The IUPAC name of methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate (CID 156566212) is methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate.
What is the SMILES notation for methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate?
The canonical SMILES for methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate is COC(=O)Cc1ccc2c(c1)OC(F)(F)C(=O)N2.
What is the InChIKey of methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate?
The InChIKey is NUTMJXNOTOGMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-17-9(15)5-6-2-3-7-8(4-6)18-11(12,13)10(16)14-7/h2-4H,5H2,1H3,(H,14,16).
What are the key properties of methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate?
methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate has a molecular weight of 257.19 g/mol, XLogP of 1.33, 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-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate is sourced from PubChem (CID 156566212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).