4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide

C12H15BrNO3- — CID 51371394

IUPAC4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
SMILESCOc1c2c(cc3c1OCO3)CCN(C)C2.[Br-]
InChIInChI=1S/C12H15NO3.BrH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H/p-1
InChIKeyVMLDPXIOBIJNAW-UHFFFAOYSA-M
MW301.16 g/mol
LogP-1.58
Rot. Bonds1

About 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide

4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide (PubChem CID 51371394) has the molecular formula C12H15BrNO3- and a molecular weight of 301.16 g/mol. Its IUPAC name is 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide.

Molecular Properties

Compound Name4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
PubChem CID51371394
Molecular FormulaC12H15BrNO3-
Molecular Weight301.16 g/mol
Exact Mass300.02
IUPAC Name4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
SMILESCOc1c2c(cc3c1OCO3)CCN(C)C2.[Br-]
InChIInChI=1S/C12H15NO3.BrH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H/p-1
InChIKeyVMLDPXIOBIJNAW-UHFFFAOYSA-M
XLogP-1.58
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide?
The IUPAC name of 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide (CID 51371394) is 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide.
What is the SMILES notation for 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide?
The canonical SMILES for 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide is COc1c2c(cc3c1OCO3)CCN(C)C2.[Br-].
What is the InChIKey of 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide?
The InChIKey is VMLDPXIOBIJNAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO3.BrH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H/p-1.
What are the key properties of 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide?
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide has a molecular weight of 301.16 g/mol, XLogP of -1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide is sourced from PubChem (CID 51371394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).