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

C13H14BrNO5 — CID 134208101

IUPAC(5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate
SMILESCNC(=O)OCC1OCCc2c(Br)cc3c(c21)OCO3
InChIInChI=1S/C13H14BrNO5/c1-15-13(16)18-5-10-11-7(2-3-17-10)8(14)4-9-12(11)20-6-19-9/h4,10H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyFJXNOTWFVCJNHE-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.15
Rot. Bonds2

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

(5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate (PubChem CID 134208101) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is (5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate.

Molecular Properties

Compound Name(5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate
PubChem CID134208101
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name(5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate
SMILESCNC(=O)OCC1OCCc2c(Br)cc3c(c21)OCO3
InChIInChI=1S/C13H14BrNO5/c1-15-13(16)18-5-10-11-7(2-3-17-10)8(14)4-9-12(11)20-6-19-9/h4,10H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyFJXNOTWFVCJNHE-UHFFFAOYSA-N
XLogP2.15
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate?
The IUPAC name of (5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate (CID 134208101) is (5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate.
What is the SMILES notation for (5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate?
The canonical SMILES for (5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate is CNC(=O)OCC1OCCc2c(Br)cc3c(c21)OCO3.
What is the InChIKey of (5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate?
The InChIKey is FJXNOTWFVCJNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-15-13(16)18-5-10-11-7(2-3-17-10)8(14)4-9-12(11)20-6-19-9/h4,10H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of (5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate?
(5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate has a molecular weight of 344.16 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate is sourced from PubChem (CID 134208101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).