3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one

C15H15BrO — CID 122391770

IUPAC3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/c2ccccc2Br)CCCC1=O
InChIInChI=1S/C15H15BrO/c1-11-12(6-4-8-15(11)17)9-10-13-5-2-3-7-14(13)16/h2-3,5,7,9-10H,4,6,8H2,1H3/b10-9+
InChIKeyNUYIVAKZGSGOPZ-MDZDMXLPSA-N
MW291.19 g/mol
LogP4.53
Rot. Bonds2

About 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one

3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one (PubChem CID 122391770) has the molecular formula C15H15BrO and a molecular weight of 291.19 g/mol. Its IUPAC name is 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one
PubChem CID122391770
Molecular FormulaC15H15BrO
Molecular Weight291.19 g/mol
Exact Mass290.03
IUPAC Name3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/c2ccccc2Br)CCCC1=O
InChIInChI=1S/C15H15BrO/c1-11-12(6-4-8-15(11)17)9-10-13-5-2-3-7-14(13)16/h2-3,5,7,9-10H,4,6,8H2,1H3/b10-9+
InChIKeyNUYIVAKZGSGOPZ-MDZDMXLPSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one (CID 122391770) is 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one is CC1=C(/C=C/c2ccccc2Br)CCCC1=O.
What is the InChIKey of 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one?
The InChIKey is NUYIVAKZGSGOPZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H15BrO/c1-11-12(6-4-8-15(11)17)9-10-13-5-2-3-7-14(13)16/h2-3,5,7,9-10H,4,6,8H2,1H3/b10-9+.
What are the key properties of 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one?
3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one has a molecular weight of 291.19 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-bromophenyl)ethenyl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 122391770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).