(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate

C13H13F2NO5 — CID 134208078

IUPAC(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate
SMILESCNC(=O)OCC1OCCc2ccc3c(c21)OC(F)(F)O3
InChIInChI=1S/C13H13F2NO5/c1-16-12(17)19-6-9-10-7(4-5-18-9)2-3-8-11(10)21-13(14,15)20-8/h2-3,9H,4-6H2,1H3,(H,16,17)
InChIKeyWBLPDEZMDMCHQM-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.98
Rot. Bonds2

About (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate

(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate (PubChem CID 134208078) has the molecular formula C13H13F2NO5 and a molecular weight of 301.25 g/mol. Its IUPAC name is (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate.

Molecular Properties

Compound Name(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate
PubChem CID134208078
Molecular FormulaC13H13F2NO5
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate
SMILESCNC(=O)OCC1OCCc2ccc3c(c21)OC(F)(F)O3
InChIInChI=1S/C13H13F2NO5/c1-16-12(17)19-6-9-10-7(4-5-18-9)2-3-8-11(10)21-13(14,15)20-8/h2-3,9H,4-6H2,1H3,(H,16,17)
InChIKeyWBLPDEZMDMCHQM-UHFFFAOYSA-N
XLogP1.98
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 31517
CID 31517
CID 70514104
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CID 130184519
CID 130184519
CID 134208016
CID 134208016
CID 134208074
CID 134208074
CID 134208121
CID 134208121
CID 134208122
CID 134208122
CID 134208175
CID 134208175
CID 134208227
CID 134208227
CID 134208230
CID 134208230
CID 134208280
CID 134208280
CID 134208284
CID 134208284

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate?
The IUPAC name of (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate (CID 134208078) is (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate.
What is the SMILES notation for (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate?
The canonical SMILES for (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate is CNC(=O)OCC1OCCc2ccc3c(c21)OC(F)(F)O3.
What is the InChIKey of (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate?
The InChIKey is WBLPDEZMDMCHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO5/c1-16-12(17)19-6-9-10-7(4-5-18-9)2-3-8-11(10)21-13(14,15)20-8/h2-3,9H,4-6H2,1H3,(H,16,17).
What are the key properties of (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate?
(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate has a molecular weight of 301.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate is sourced from PubChem (CID 134208078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).