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

C13H13F2NO5 — CID 134208074

IUPAC(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid
SMILESCN(CC1OCCc2ccc3c(c21)OC(F)(F)O3)C(=O)O
InChIInChI=1S/C13H13F2NO5/c1-16(12(17)18)6-9-10-7(4-5-19-9)2-3-8-11(10)21-13(14,15)20-8/h2-3,9H,4-6H2,1H3,(H,17,18)
InChIKeyYPXOSRPHFRDPLE-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.23
Rot. Bonds2

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

(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid (PubChem CID 134208074) 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-methylcarbamic acid.

Molecular Properties

Compound Name(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid
PubChem CID134208074
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-methylcarbamic acid
SMILESCN(CC1OCCc2ccc3c(c21)OC(F)(F)O3)C(=O)O
InChIInChI=1S/C13H13F2NO5/c1-16(12(17)18)6-9-10-7(4-5-19-9)2-3-8-11(10)21-13(14,15)20-8/h2-3,9H,4-6H2,1H3,(H,17,18)
InChIKeyYPXOSRPHFRDPLE-UHFFFAOYSA-N
XLogP2.23
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)methyl-methylcarbamic acid?
The IUPAC name of (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid (CID 134208074) is (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid.
What is the SMILES notation for (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid?
The canonical SMILES for (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid is CN(CC1OCCc2ccc3c(c21)OC(F)(F)O3)C(=O)O.
What is the InChIKey of (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid?
The InChIKey is YPXOSRPHFRDPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO5/c1-16(12(17)18)6-9-10-7(4-5-19-9)2-3-8-11(10)21-13(14,15)20-8/h2-3,9H,4-6H2,1H3,(H,17,18).
What are the key properties of (2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid?
(2,2-difluoro-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl-methylcarbamic acid has a molecular weight of 301.25 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylcarbamic acid is sourced from PubChem (CID 134208074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).