1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one

C18H15BrO — CID 132549980

IUPAC1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one
SMILESCc1ccccc1CC1(Br)C(=O)C=Cc2ccccc21
InChIInChI=1S/C18H15BrO/c1-13-6-2-3-8-15(13)12-18(19)16-9-5-4-7-14(16)10-11-17(18)20/h2-11H,12H2,1H3
InChIKeyWAEMXGJASFYSDA-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.42
Rot. Bonds2

About 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one

1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one (PubChem CID 132549980) has the molecular formula C18H15BrO and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one.

Molecular Properties

Compound Name1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one
PubChem CID132549980
Molecular FormulaC18H15BrO
Molecular Weight327.22 g/mol
Exact Mass326.03
IUPAC Name1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one
SMILESCc1ccccc1CC1(Br)C(=O)C=Cc2ccccc21
InChIInChI=1S/C18H15BrO/c1-13-6-2-3-8-15(13)12-18(19)16-9-5-4-7-14(16)10-11-17(18)20/h2-11H,12H2,1H3
InChIKeyWAEMXGJASFYSDA-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one?
The IUPAC name of 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one (CID 132549980) is 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one.
What is the SMILES notation for 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one?
The canonical SMILES for 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one is Cc1ccccc1CC1(Br)C(=O)C=Cc2ccccc21.
What is the InChIKey of 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one?
The InChIKey is WAEMXGJASFYSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO/c1-13-6-2-3-8-15(13)12-18(19)16-9-5-4-7-14(16)10-11-17(18)20/h2-11H,12H2,1H3.
What are the key properties of 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one?
1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one has a molecular weight of 327.22 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[(2-methylphenyl)methyl]naphthalen-2-one is sourced from PubChem (CID 132549980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).