8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C12H15BrO3 — CID 178078392

IUPAC8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOCOC1=CC(Br)=C2C(=O)CCCC2C1
InChIInChI=1S/C12H15BrO3/c1-15-7-16-9-5-8-3-2-4-11(14)12(8)10(13)6-9/h6,8H,2-5,7H2,1H3
InChIKeyOZDHYMUGJOLBOO-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.91
Rot. Bonds3

About 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 178078392) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID178078392
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOCOC1=CC(Br)=C2C(=O)CCCC2C1
InChIInChI=1S/C12H15BrO3/c1-15-7-16-9-5-8-3-2-4-11(14)12(8)10(13)6-9/h6,8H,2-5,7H2,1H3
InChIKeyOZDHYMUGJOLBOO-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 70000980
7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 176906372
6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 178078393

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 178078392) is 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is COCOC1=CC(Br)=C2C(=O)CCCC2C1.
What is the InChIKey of 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is OZDHYMUGJOLBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-15-7-16-9-5-8-3-2-4-11(14)12(8)10(13)6-9/h6,8H,2-5,7H2,1H3.
What are the key properties of 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 287.15 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 178078392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).