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

C13H13F2NO5 — CID 134208280

IUPAC(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1OCCc2ccc3c(c21)OC(F)(F)O3
InChIInChI=1S/C13H13F2NO5/c1-16(2)12(17)19-11-9-7(5-6-18-11)3-4-8-10(9)21-13(14,15)20-8/h3-4,11H,5-6H2,1-2H3
InChIKeyPHJLFAJERXVFKQ-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.28
Rot. Bonds1

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

(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl) N,N-dimethylcarbamate (PubChem CID 134208280) 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) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl) N,N-dimethylcarbamate
PubChem CID134208280
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) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1OCCc2ccc3c(c21)OC(F)(F)O3
InChIInChI=1S/C13H13F2NO5/c1-16(2)12(17)19-11-9-7(5-6-18-11)3-4-8-10(9)21-13(14,15)20-8/h3-4,11H,5-6H2,1-2H3
InChIKeyPHJLFAJERXVFKQ-UHFFFAOYSA-N
XLogP2.28
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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) N,N-dimethylcarbamate?
The IUPAC name of (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl) N,N-dimethylcarbamate (CID 134208280) is (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl) N,N-dimethylcarbamate?
The canonical SMILES for (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl) N,N-dimethylcarbamate is CN(C)C(=O)OC1OCCc2ccc3c(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) N,N-dimethylcarbamate?
The InChIKey is PHJLFAJERXVFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO5/c1-16(2)12(17)19-11-9-7(5-6-18-11)3-4-8-10(9)21-13(14,15)20-8/h3-4,11H,5-6H2,1-2H3.
What are the key properties of (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl) N,N-dimethylcarbamate?
(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl) N,N-dimethylcarbamate has a molecular weight of 301.25 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 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) N,N-dimethylcarbamate is sourced from PubChem (CID 134208280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).