7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C11H13BrO2 — CID 176906372

IUPAC7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOC1=C(Br)C=C2C(=O)CCCC2C1
InChIInChI=1S/C11H13BrO2/c1-14-11-5-7-3-2-4-10(13)8(7)6-9(11)12/h6-7H,2-5H2,1H3
InChIKeyAZJQFSNHMFZERH-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.94
Rot. Bonds1

About 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 176906372) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID176906372
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOC1=C(Br)C=C2C(=O)CCCC2C1
InChIInChI=1S/C11H13BrO2/c1-14-11-5-7-3-2-4-10(13)8(7)6-9(11)12/h6-7H,2-5H2,1H3
InChIKeyAZJQFSNHMFZERH-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4a,5,6-Tetrahydro-7-methoxy-2(3H)-naphthalenone
CID 12229722
6-(difluoromethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 118609110
6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 176914894
7-methoxy-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-one
CID 13905843
7-bromo-6-methoxy-4,4-dimethyl-dihydro-2H-naphthalen-1-one
CID 69659075
6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 70000980
6-Methoxytetrahydronaphthalen-2-one
CID 70467353
2-(4-Bromocyclohexa-1,3-dien-1-yl)-1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 91224297
6,7-dimethoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 141045357
6-[(2-methylpropan-2-yl)oxy]-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 150177860
6-Methoxy-2,2,7-trimethyl-3,4,4a,5-tetrahydronaphthalen-1-one
CID 176893165
6-methoxy-7-methyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 176893172

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 176906372) is 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is COC1=C(Br)C=C2C(=O)CCCC2C1.
What is the InChIKey of 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is AZJQFSNHMFZERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-14-11-5-7-3-2-4-10(13)8(7)6-9(11)12/h6-7H,2-5H2,1H3.
What are the key properties of 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 257.13 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 176906372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).