methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate

C12H9F2NO5 — CID 169152769

IUPACmethyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c1N=C(C)CO3)OC(F)(F)O2
InChIInChI=1S/C12H9F2NO5/c1-5-4-18-10-8(15-5)6(11(16)17-2)3-7-9(10)20-12(13,14)19-7/h3H,4H2,1-2H3
InChIKeyCFQMNKMNKOTRFB-UHFFFAOYSA-N
MW285.20 g/mol
LogP2.28
Rot. Bonds1

About methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate

methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate (PubChem CID 169152769) has the molecular formula C12H9F2NO5 and a molecular weight of 285.20 g/mol. Its IUPAC name is methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate
PubChem CID169152769
Molecular FormulaC12H9F2NO5
Molecular Weight285.20 g/mol
Exact Mass285.04
IUPAC Namemethyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c1N=C(C)CO3)OC(F)(F)O2
InChIInChI=1S/C12H9F2NO5/c1-5-4-18-10-8(15-5)6(11(16)17-2)3-7-9(10)20-12(13,14)19-7/h3H,4H2,1-2H3
InChIKeyCFQMNKMNKOTRFB-UHFFFAOYSA-N
XLogP2.28
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate with MolForge

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Related Compounds

methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
CID 162609009
methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
CID 122205290
methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 18989164
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone
CID 169152803
1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone
CID 171799216
2,2-difluoro-6-iodo-4-methyl-1,3-benzodioxole-5-carboxylic acid
CID 154645049
methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate
CID 162763910
methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
CID 82665423
methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate
CID 169024423
bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone
CID 154169130

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate?
The IUPAC name of methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate (CID 169152769) is methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate.
What is the SMILES notation for methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate?
The canonical SMILES for methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate is COC(=O)c1cc2c(c3c1N=C(C)CO3)OC(F)(F)O2.
What is the InChIKey of methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate?
The InChIKey is CFQMNKMNKOTRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO5/c1-5-4-18-10-8(15-5)6(11(16)17-2)3-7-9(10)20-12(13,14)19-7/h3H,4H2,1-2H3.
What are the key properties of methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate?
methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate has a molecular weight of 285.20 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate is sourced from PubChem (CID 169152769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).