3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

C15H17BrO — CID 65176853

IUPAC3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2ccccc2Br)C1
InChIInChI=1S/C15H17BrO/c1-15(2)9-11(8-13(17)10-15)7-12-5-3-4-6-14(12)16/h3-6,8H,7,9-10H2,1-2H3
InChIKeyXBGSAWGISOBZCC-UHFFFAOYSA-N
MW293.20 g/mol
LogP4.31
Rot. Bonds2

About 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 65176853) has the molecular formula C15H17BrO and a molecular weight of 293.20 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID65176853
Molecular FormulaC15H17BrO
Molecular Weight293.20 g/mol
Exact Mass292.05
IUPAC Name3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2ccccc2Br)C1
InChIInChI=1S/C15H17BrO/c1-15(2)9-11(8-13(17)10-15)7-12-5-3-4-6-14(12)16/h3-6,8H,7,9-10H2,1-2H3
InChIKeyXBGSAWGISOBZCC-UHFFFAOYSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 65177455
3-[(2-bromophenyl)methyl]cyclopent-2-en-1-one
CID 65174104
1-[(2-bromophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 60975356
5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one
CID 65177568
5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-one
CID 79826373
5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one
CID 65177291
2-(2-bromophenyl)-1-(4,4-dimethylcyclohexyl)ethanamine
CID 65391214
2-[(2-bromophenyl)methyl]-3,4-dihydro-1H-naphthalen-2-amine
CID 54919338
3-amino-5,5-dimethylcyclohex-2-en-1-one;hydrobromide
CID 67510926
3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 71165544
2-[(2-bromophenyl)methyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62830365
1-bromo-2-propylbenzene;formaldehyde
CID 174375700

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 65176853) is 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Cc2ccccc2Br)C1.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XBGSAWGISOBZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO/c1-15(2)9-11(8-13(17)10-15)7-12-5-3-4-6-14(12)16/h3-6,8H,7,9-10H2,1-2H3.
What are the key properties of 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 293.20 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 65176853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).