2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one

C11H13BrO — CID 170944222

IUPAC2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one
SMILESCC1(Br)CCC2CC=CC=C2C1=O
InChIInChI=1S/C11H13BrO/c1-11(12)7-6-8-4-2-3-5-9(8)10(11)13/h2-3,5,8H,4,6-7H2,1H3
InChIKeyPRAMGLUYOBCFMP-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.01
Rot. Bonds

About 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one

2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one (PubChem CID 170944222) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one
PubChem CID170944222
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one
SMILESCC1(Br)CCC2CC=CC=C2C1=O
InChIInChI=1S/C11H13BrO/c1-11(12)7-6-8-4-2-3-5-9(8)10(11)13/h2-3,5,8H,4,6-7H2,1H3
InChIKeyPRAMGLUYOBCFMP-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one
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CID 90996575
2-hexadecanoyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
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CID 87179284
1,8,8a,9a-tetrahydroanthracene-9,10-dione
CID 25051791
3-bromo-8,8a-dihydrochromen-4-one
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CID 174371674
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one?
The IUPAC name of 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one (CID 170944222) is 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one.
What is the SMILES notation for 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one?
The canonical SMILES for 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one is CC1(Br)CCC2CC=CC=C2C1=O.
What is the InChIKey of 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one?
The InChIKey is PRAMGLUYOBCFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-11(12)7-6-8-4-2-3-5-9(8)10(11)13/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one?
2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one has a molecular weight of 241.13 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-3,4,4a,5-tetrahydronaphthalen-1-one is sourced from PubChem (CID 170944222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).