6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one

C21H21BrO2 — CID 158909517

IUPAC6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)CCCC2=O.O=C1CCCc2cc(Br)ccc21
InChIInChI=1S/C11H12O.C10H9BrO/c1-8-5-6-10-9(7-8)3-2-4-11(10)12;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h5-7H,2-4H2,1H3;4-6H,1-3H2
InChIKeyJGLRZCHMSYBIPR-UHFFFAOYSA-N
MW385.30 g/mol
LogP5.48
Rot. Bonds

About 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one

6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 158909517) has the molecular formula C21H21BrO2 and a molecular weight of 385.30 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID158909517
Molecular FormulaC21H21BrO2
Molecular Weight385.30 g/mol
Exact Mass384.07
IUPAC Name6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)CCCC2=O.O=C1CCCc2cc(Br)ccc21
InChIInChI=1S/C11H12O.C10H9BrO/c1-8-5-6-10-9(7-8)3-2-4-11(10)12;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h5-7H,2-4H2,1H3;4-6H,1-3H2
InChIKeyJGLRZCHMSYBIPR-UHFFFAOYSA-N
XLogP5.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.30
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one (CID 158909517) is 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc2c(c1)CCCC2=O.O=C1CCCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JGLRZCHMSYBIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C10H9BrO/c1-8-5-6-10-9(7-8)3-2-4-11(10)12;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h5-7H,2-4H2,1H3;4-6H,1-3H2.
What are the key properties of 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one?
6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 385.30 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 158909517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).